B7V
概要
| 表記: | 3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3R,4S)-4-cyanooxan-3-yl]-1H-pyrazole-4-carboxamide |
| 組成式: | C17 H18 Cl N5 O3 |
| 電荷: | 0 |
| 化学式量: | 375.81 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3R,4S)-4-cyanooxan-3-yl]-1H-pyrazole-4-carboxamide |
| OpenEye OEToolkits | 2.0.6 | 3-[(4-chloranyl-3-methoxy-phenyl)amino]-1-[(3~{R},4~{S})-4-cyanooxan-3-yl]pyrazole-4-carboxamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | C(c2cn(C1C(CCOC1)C#N)nc2Nc3cc(OC)c(cc3)Cl)(N)=O |
| InChI | InChI | 1.03 | InChI=1S/C17H18ClN5O3/c1-25-15-6-11(2-3-13(15)18)21-17-12(16(20)24)8-23(22-17)14-9-26-5-4-10(14)7-19/h2-3,6,8,10,14H,4-5,9H2,1H3,(H2,20,24)(H,21,22)/t10-,14+/m1/s1 |
| InChIKey | InChI | 1.03 | MFWQXZZXOUIDTN-YGRLFVJLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(Nc2nn(cc2C(N)=O)[C@H]3COCC[C@@H]3C#N)ccc1Cl |
| SMILES | CACTVS | 3.385 | COc1cc(Nc2nn(cc2C(N)=O)[CH]3COCC[CH]3C#N)ccc1Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1cc(ccc1Cl)Nc2c(cn(n2)[C@H]3COCC[C@@H]3C#N)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1cc(ccc1Cl)Nc2c(cn(n2)C3COCCC3C#N)C(=O)N |
