3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
3.9986 4.0820 -1.5053 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.5722 0.1869 1.0085 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3340 -0.2075 1.2829 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9717 -0.6505 -2.8891 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8214 1.1275 -0.2363 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7827 0.6292 -0.0772 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7693 1.4159 -0.5401 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2916 -2.1544 -1.2605 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0663 -1.5714 0.1697 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2736 -0.5896 0.9451 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1539 0.7721 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8976 1.4697 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7379 -0.2778 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5976 1.2530 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2253 1.1174 1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3386 0.6399 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0656 -0.6300 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8092 0.0675 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2993 2.5982 1.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9895 -1.0278 -1.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7624 2.5069 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0662 -0.6777 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1398 2.5617 -0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3154 -0.9795 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5566 -2.2942 1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1685 -0.2949 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3376 -2.8391 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5540 -3.2478 1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4862 -2.9858 -2.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7049 1.7899 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8069 1.6591 1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5187 -1.4498 -1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5021 2.2306 2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8918 3.3579 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0414 3.0967 2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0230 3.2862 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3227 -2.3906 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5193 -2.5914 1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5225 -3.5438 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7192 -4.2782 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0179 -3.1658 -3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2862 -3.9315 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4517 -2.4652 -2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 24 1 0 0 0 0
3 16 2 0 0 0 0
4 20 2 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 22 1 0 0 0 0
7 23 2 0 0 0 0
8 20 1 0 0 0 0
8 29 1 0 0 0 0
8 37 1 0 0 0 0
9 22 1 0 0 0 0
9 27 2 0 0 0 0
10 26 3 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 15 2 0 0 0 0
12 19 1 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 21 2 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
17 18 2 0 0 0 0
17 32 1 0 0 0 0
18 26 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 24 2 0 0 0 0
24 25 1 0 0 0 0
25 28 2 0 0 0 0
25 38 1 0 0 0 0
27 28 1 0 0 0 0
27 39 1 0 0 0 0
28 40 1 0 0 0 0
29 41 1 0 0 0 0
29 42 1 0 0 0 0
29 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-bromo-2-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-3-carboxamide
4.2 InChl
InChI=1S/C19H14BrClN6O2/c1-10-6-11(9-22)7-12(18(28)23-2)16(10)25-19(29)14-8-15(20)26-27(14)17-13(21)4-3-5-24-17/h3-8H,1-2H3,(H,23,28)(H,25,29)
4.3 InChlKey
DVBUIBGJRQBEDP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)Br)C(=O)NC)C#N
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
