5L7
概要
表記: | 2-methyl-3-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)phenol |
組成式: | C19 H21 N3 O2 |
電荷: | 0 |
化学式量: | 323.389 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 | 2-methyl-3-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)phenol |
OpenEye OEToolkits | 1.9.2 | 2-methyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)pyridin-3-yl]methoxy]phenol |
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 | c1(cccc(c1C)O)OCc2cccnc2c3n(ncc3)C(C)C |
InChI | InChI | 1.03 | InChI=1S/C19H21N3O2/c1-13(2)22-16(9-11-21-22)19-15(6-5-10-20-19)12-24-18-8-4-7-17(23)14(18)3/h4-11,13,23H,12H2,1-3H3 |
InChIKey | InChI | 1.03 | PHGVAPZBZABAJF-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)n1nccc1c2ncccc2COc3cccc(O)c3C |
SMILES | CACTVS | 3.385 | CC(C)n1nccc1c2ncccc2COc3cccc(O)c3C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1c(cccc1OCc2cccnc2c3ccnn3C(C)C)O |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c(cccc1OCc2cccnc2c3ccnn3C(C)C)O |