67U
概要
| 表記: | 6-bromo-2-[1-methyl-3-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine |
| 組成式: | C13 H14 Br N5 |
| 電荷: | 0 |
| 化学式量: | 320.188 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 | 6-bromo-2-[1-methyl-3-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine |
| OpenEye OEToolkits | 2.0.4 | 6-bromanyl-2-(1-methyl-3-propan-2-yl-pyrazol-4-yl)-1~{H}-imidazo[4,5-b]pyridine |
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 | CC(C)c1c(cn(n1)C)c3nc2c(ncc(c2)Br)n3 |
| InChI | InChI | 1.03 | InChI=1S/C13H14BrN5/c1-7(2)11-9(6-19(3)18-11)12-16-10-4-8(14)5-15-13(10)17-12/h4-7H,1-3H3,(H,15,16,17) |
| InChIKey | InChI | 1.03 | XYHWYOLLASBNRO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1nn(C)cc1c2[nH]c3cc(Br)cnc3n2 |
| SMILES | CACTVS | 3.385 | CC(C)c1nn(C)cc1c2[nH]c3cc(Br)cnc3n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC(C)c1c(cn(n1)C)c2[nH]c3cc(cnc3n2)Br |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC(C)c1c(cn(n1)C)c2[nH]c3cc(cnc3n2)Br |
