3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
1.3032 1.4364 -2.6032 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.7197 -2.6160 0.0261 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8866 5.1137 0.3505 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.0396 -2.3226 0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8122 -0.2373 0.0576 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4424 -0.0520 0.0906 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5444 0.2627 0.1008 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7943 0.3821 0.1035 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5863 0.6648 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8825 0.1321 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9389 0.1050 1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3717 0.3573 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4260 0.3305 1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6202 -1.1665 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1778 -0.8793 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1484 -1.8082 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9824 -1.0287 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3765 -1.4137 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2319 -3.2800 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3360 1.4124 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0448 -1.5671 -1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0448 -1.6302 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7438 2.0361 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7069 1.9188 1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3892 -1.9391 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3892 -2.0021 1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5344 3.1833 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4975 3.0659 1.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0614 -2.1566 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9114 3.6981 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6491 0.4005 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5263 1.7600 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0892 -0.9405 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2857 0.6243 -2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3816 0.5781 2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1498 -0.9695 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9096 -0.1020 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1569 1.4336 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2139 1.4054 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0037 -0.1487 2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0766 0.8952 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7561 -3.7507 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7732 -3.6584 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7543 -3.6131 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5343 -1.4114 -2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5344 -1.5139 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3920 1.4371 2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8997 -2.0577 -2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9002 -2.1681 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8585 3.6781 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7837 3.4557 2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 29 1 0 0 0 0
3 30 1 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 14 1 0 0 0 0
6 41 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 20 1 0 0 0 0
8 15 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 45 1 0 0 0 0
22 26 2 0 0 0 0
22 46 1 0 0 0 0
23 27 1 0 0 0 0
24 28 2 0 0 0 0
24 47 1 0 0 0 0
25 29 2 0 0 0 0
25 48 1 0 0 0 0
26 29 1 0 0 0 0
26 49 1 0 0 0 0
27 30 2 0 0 0 0
27 50 1 0 0 0 0
28 30 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
4.2 InChl
InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
4.3 InChlKey
JZCPYUJPEARBJL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
