3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-2.6811 -2.4069 -0.1298 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8509 0.6076 1.6932 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2495 -5.3416 -0.2494 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7784 3.2692 -0.4863 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8336 1.1058 -0.3302 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0040 2.1886 -0.6835 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 -2.1268 1.4964 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5374 -3.3315 1.1591 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3716 -1.8484 0.2246 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1987 2.5039 -0.3617 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1493 3.3344 -1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5750 2.6651 -1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2031 4.2233 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1016 2.4777 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1974 0.2665 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0337 3.7330 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2023 1.5509 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7675 -1.1496 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0571 -1.7575 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9649 0.1799 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5067 2.0245 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9451 -3.0997 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0318 -0.7177 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5737 1.1271 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3363 -0.2440 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2892 -4.1717 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5999 -3.9318 -2.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4606 -1.1304 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2530 2.8625 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0055 2.9866 -2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4150 4.3973 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8786 3.7171 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3341 2.1019 -0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5784 2.2961 -2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3387 0.7338 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7086 5.1461 0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7648 4.2259 1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6706 -1.3041 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9513 -0.2033 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7248 3.0873 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5334 -2.0430 2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5844 1.5139 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3491 -3.6579 -2.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1438 -3.1376 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0946 -4.8468 -2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 15 2 0 0 0 0
3 26 2 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
5 35 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 41 1 0 0 0 0
8 22 2 0 0 0 0
9 28 3 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 2 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
16 37 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
20 23 1 0 0 0 0
20 39 1 0 0 0 0
21 24 2 0 0 0 0
21 40 1 0 0 0 0
22 26 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 28 1 0 0 0 0
26 27 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide
4.2 InChl
InChI=1S/C19H17ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-/m0/s1
4.3 InChlKey
GMBPVBVTPBWIKC-NSHDSACASA-N
4.4 Canonical SMILES
CC(CN1C=CC(=N1)C2=CC(=C(C=C2)C#N)Cl)NC(=O)C3=CC(=NN3)C(=O)C
4.5 lsomeric SMILES
C[C@@H](CN1C=CC(=N1)C2=CC(=C(C=C2)C#N)Cl)NC(=O)C3=CC(=NN3)C(=O)C
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
