4GG
概要
表記: | 2-(ethylsulfanyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide |
組成式: | C15 H19 N3 O S |
電荷: | 0 |
化学式量: | 289.396 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-(ethylsulfanyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide |
OpenEye OEToolkits | 1.9.2 | 2-ethylsulfanyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]ethanamide |
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(CSCC)N(C)Cc1cn(nc1)c2ccccc2 |
InChI | InChI | 1.03 | InChI=1S/C15H19N3OS/c1-3-20-12-15(19)17(2)10-13-9-16-18(11-13)14-7-5-4-6-8-14/h4-9,11H,3,10,12H2,1-2H3 |
InChIKey | InChI | 1.03 | PWEWVWHEVCEXNS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCSCC(=O)N(C)Cc1cnn(c1)c2ccccc2 |
SMILES | CACTVS | 3.385 | CCSCC(=O)N(C)Cc1cnn(c1)c2ccccc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCSCC(=O)N(C)Cc1cnn(c1)c2ccccc2 |
SMILES | OpenEye OEToolkits | 1.9.2 | CCSCC(=O)N(C)Cc1cnn(c1)c2ccccc2 |