UFA
概要
| 表記: | 7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine |
| 組成式: | C26 H30 N6 |
| 電荷: | 0 |
| 化学式量: | 426.557 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 | 7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine |
| OpenEye OEToolkits | 2.0.7 | 7-[(1~{R})-1-phenyl-3-[(4-phenylcyclohexyl)amino]propyl]-3~{H}-[1,2,3]triazolo[4,5-b]pyridin-5-amine |
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 | c1ccc(cc1)C(c3cc(nc2c3nnn2)N)CCNC4CCC(CC4)c5ccccc5 |
| InChI | InChI | 1.03 | InChI=1S/C26H30N6/c27-24-17-23(25-26(29-24)31-32-30-25)22(20-9-5-2-6-10-20)15-16-28-21-13-11-19(12-14-21)18-7-3-1-4-8-18/h1-10,17,19,21-22,28H,11-16H2,(H3,27,29,30,31,32)/t19-,21-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | NHADCFXDVDQVFZ-CEMLEFRQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1cc([C@H](CCN[C@H]2CC[C@@H](CC2)c3ccccc3)c4ccccc4)c5nn[nH]c5n1 |
| SMILES | CACTVS | 3.385 | Nc1cc([CH](CCN[CH]2CC[CH](CC2)c3ccccc3)c4ccccc4)c5nn[nH]c5n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C2CCC(CC2)NCC[C@H](c3ccccc3)c4cc(nc5c4nn[nH]5)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C2CCC(CC2)NCCC(c3ccccc3)c4cc(nc5c4nn[nH]5)N |
