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

• ChemBase编号: 691034
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: n1(nnnc1C)c1ccc(n2c(ncc2)c2ccc(NC(=O)C)cc2)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nccn1c1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C19H17N7O/c1-13-22-23-24-26(13)18-9-7-17(8-10-18)25-12-11-20-19(25)15-3-5-16(6-4-15)21-14(2)27/h3-12H,1-2H3,(H,21,27)
• InChIKey: IKRMWVGWSPGPRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7232157
• LogD (pH = 7.4): 2.1482987
• Log P: 2.15938
• 摩尔折射率: 125.3466 cm^3
• 极化性: 39.643017 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4