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

• ChemBase编号: 469802
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: n1(c(ncc1)c1ccc(NC(=O)C)cc1)Cc1cc(c2nnn[nH]2)ccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nccn1Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C19H17N7O/c1-13(27)21-17-7-5-15(6-8-17)19-20-9-10-26(19)12-14-3-2-4-16(11-14)18-22-24-25-23-18/h2-11H,12H2,1H3,(H,21,27)(H,22,23,24,25)
• InChIKey: ODCRKSAWCIGBTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.286311
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6679976
• LogD (pH = 7.4): 0.72672313
• Log P: 0.7800636
• 摩尔折射率: 125.8489 cm^3
• 极化性: 38.97166 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.53
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5