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

• ChemBase编号: 840082
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N(Cc1nc(on1)C1CCC1)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H27N7O2/c1-2-24(11-16-20-17(27-22-16)12-4-3-5-12)18(26)15-10-25(23-21-15)14-8-6-13(19)7-9-14/h10,12-14H,2-9,11,19H2,1H3/t13-,14+
• InChIKey: JCEFRLQDBXBJBY-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-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): -1.800405
• LogD (pH = 7.4): -1.419035
• Log P: 1.4045153
• 摩尔折射率: 112.0883 cm^3
• 极化性: 37.73374 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: -0.61
• LOG S: -2.71
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 6