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

• ChemBase编号: 782474
• 分子式: C16H19N9O2
• 平均质量: 369.38116
• 单一同位素质量: 369.16617089
• SMILES: c1(nc(on1)CNC(=O)c1nnn(c1)[C@H]1CC[C@@H](N)CC1)c1ncccn1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C16H19N9O2/c17-10-2-4-11(5-3-10)25-9-12(22-24-25)16(26)20-8-13-21-15(23-27-13)14-18-6-1-7-19-14/h1,6-7,9-11H,2-5,8,17H2,(H,20,26)/t10-,11+
• InChIKey: YYRZQOOFMNXRIH-PHIMTYICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.325038
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.904939
• LogD (pH = 7.4): -2.5210788
• Log P: 0.026964575
• 摩尔折射率: 128.1687 cm^3
• 极化性: 35.39849 Å^3
• 极化表面积: 150.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 2
• Log P: -1.34
• LOG S: -2.06
• 极化表面积: 150.53 Å^2
• 可自由旋转的化学键: 5