JAP
概要
| 表記: | (4S)-2-(2-{3-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine |
| 組成式: | C16 H21 F N8 |
| 電荷: | 0 |
| 化学式量: | 344.39 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 | (4S)-2-(2-{3-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine |
| OpenEye OEToolkits | 2.0.7 | 2-[2-[5-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine |
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 | Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1CC(F)CC1 |
| InChI | InChI | 1.03 | InChI=1S/C16H21FN8/c1-10-8-18-11(2)15-19-13(21-25(10)15)4-5-14-20-16(22-23(14)3)24-7-6-12(17)9-24/h8,12H,4-7,9H2,1-3H3 |
| InChIKey | InChI | 1.03 | AAQDTTZBZQZYLT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CC[C@@H](F)C4 |
| SMILES | CACTVS | 3.385 | Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CC[CH](F)C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CC[C@H](C4)F)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCC(C4)F)C |
