N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1H-imidazole-2-carboxamide

• ChemBase编号: 486720
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: n1(c(nnc1)CNC(=O)c1ncc[nH]1)C1CCCCC1
• Canonical SMILES: O=C(c1ncc[nH]1)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C13H18N6O/c20-13(12-14-6-7-15-12)16-8-11-18-17-9-19(11)10-4-2-1-3-5-10/h6-7,9-10H,1-5,8H2,(H,14,15)(H,16,20)
• InChIKey: AXLLTWYRYUTHEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1H-imidazole-2-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.856191
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0457936
• LogD (pH = 7.4): 0.046808645
• Log P: 0.048301525
• 摩尔折射率: 75.4866 cm^3
• 极化性: 27.648499 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.82
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4