N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-imidazole-2-carboxamide

• ChemBase编号: 532743
• 分子式: C13H12N6O
• 平均质量: 268.27398
• 单一同位素质量: 268.10725903
• SMILES: n1(ncnc1)c1c(CNC(=O)c2ncc[nH]2)cccc1
• Canonical SMILES: O=C(c1ncc[nH]1)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C13H12N6O/c20-13(12-15-5-6-16-12)17-7-10-3-1-2-4-11(10)19-9-14-8-18-19/h1-6,8-9H,7H2,(H,15,16)(H,17,20)
• InChIKey: GALJNBHAUKSYJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.860488
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.427904
• LogD (pH = 7.4): 0.42893082
• Log P: 0.430409
• 摩尔折射率: 74.6135 cm^3
• 极化性: 27.625834 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: 0.24
• LOG S: -2.67
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4