49K
概要
| 表記: | N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylethane-1,2-diamine |
| 組成式: | C13 H17 F N4 |
| 電荷: | 0 |
| 化学式量: | 248.299 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 | N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylethane-1,2-diamine |
| OpenEye OEToolkits | 1.9.2 | N'-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methyl-ethane-1,2-diamine |
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 | Fc2ccc(c1c(cnn1)CN(C)CCN)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C13H17FN4/c1-18(7-6-15)9-11-8-16-17-13(11)10-2-4-12(14)5-3-10/h2-5,8H,6-7,9,15H2,1H3,(H,16,17) |
| InChIKey | InChI | 1.03 | WJJPSVIYQWOSFK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(CCN)Cc1cn[nH]c1c2ccc(F)cc2 |
| SMILES | CACTVS | 3.385 | CN(CCN)Cc1cn[nH]c1c2ccc(F)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CN(CCN)Cc1cn[nH]c1c2ccc(cc2)F |
| SMILES | OpenEye OEToolkits | 1.9.2 | CN(CCN)Cc1cn[nH]c1c2ccc(cc2)F |
