X19
概要
表記: | (5S)-N-methyl-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide |
組成式: | C14 H23 N3 O |
電荷: | 0 |
化学式量: | 249.352 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 | (5S)-N-methyl-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide |
OpenEye OEToolkits | 1.7.0 | (5S)-N-methyl-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide |
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(c1c2c(nn1)CCC(C2)C(C)(C)CC)NC |
SMILES_CANONICAL | CACTVS | 3.370 | CCC(C)(C)[C@H]1CCc2n[nH]c(C(=O)NC)c2C1 |
SMILES | CACTVS | 3.370 | CCC(C)(C)[CH]1CCc2n[nH]c(C(=O)NC)c2C1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCC(C)(C)[C@H]1CCc2c(c([nH]n2)C(=O)NC)C1 |
SMILES | OpenEye OEToolkits | 1.7.0 | CCC(C)(C)C1CCc2c(c([nH]n2)C(=O)NC)C1 |
InChI | InChI | 1.03 | InChI=1S/C14H23N3O/c1-5-14(2,3)9-6-7-11-10(8-9)12(17-16-11)13(18)15-4/h9H,5-8H2,1-4H3,(H,15,18)(H,16,17)/t9-/m0/s1 |
InChIKey | InChI | 1.03 | WWJOMFPVPCGAKO-VIFPVBQESA-N |