N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 397995
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: n1(c(nnn1)CNC(=O)Cn1c(ncc1)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C19H17N7O/c27-18(14-25-12-11-20-19(25)15-7-3-1-4-8-15)21-13-17-22-23-24-26(17)16-9-5-2-6-10-16/h1-12H,13-14H2,(H,21,27)
• InChIKey: AXRVZSFEIKPVNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]-2-(2-phenylimidazol-1-yl)acetamide
• 别名: 2-(2-phenyl-1H-imidazol-1-yl)-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.833153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2706151
• LogD (pH = 7.4): 1.8143151
• Log P: 1.8330028
• 摩尔折射率: 112.6891 cm^3
• 极化性: 39.060383 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.53
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6