N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 356393
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N(Cc1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)C)C
• InChI: InChI=1S/C17H27N7O2/c1-11(2)8-15-19-16(26-21-15)10-23(3)17(25)14-9-24(22-20-14)13-6-4-12(18)5-7-13/h9,11-13H,4-8,10,18H2,1-3H3/t12-,13+
• InChIKey: IMZCALGNTUYKAJ-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9084855
• LogD (pH = 7.4): -1.5271155
• Log P: 1.2964348
• 摩尔折射率: 109.116 cm^3
• 极化性: 36.617413 Å^3
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.58
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 6