DG7
概要
| 表記: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea |
| 別名: | 1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-(pyridin-3-ylmethoxy)ethyl)thiazol-2-yl)urea |
| 組成式: | C26 H30 N6 O2 S |
| 電荷: | 0 |
| 化学式量: | 490.62 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 | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea |
| OpenEye OEToolkits | 1.7.0 | 1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl]urea |
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 | O=C(Nc1nc(cs1)CCOCc2cccnc2)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3scc(CCOCc4cccnc4)n3)C(C)(C)C |
| SMILES | CACTVS | 3.370 | Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3scc(CCOCc4cccnc4)n3)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3nc(cs3)CCOCc4cccnc4 |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3nc(cs3)CCOCc4cccnc4 |
| InChI | InChI | 1.03 | InChI=1S/C26H30N6O2S/c1-18-7-9-21(10-8-18)32-23(14-22(31-32)26(2,3)4)29-24(33)30-25-28-20(17-35-25)11-13-34-16-19-6-5-12-27-15-19/h5-10,12,14-15,17H,11,13,16H2,1-4H3,(H2,28,29,30,33) |
| InChIKey | InChI | 1.03 | FNKUETGWXHXSHJ-UHFFFAOYSA-N |
