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

• ChemBase编号: 863903
• 分子式: C19H19N9O
• 平均质量: 389.41386
• 单一同位素质量: 389.17125627
• SMILES: n1(c(nnn1)N)CC(=O)NCc1nc(c([nH]1)c1ncccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)Cn1nnnc1N
• InChI: InChI=1S/C19H19N9O/c1-12-5-7-13(8-6-12)17-18(14-4-2-3-9-21-14)24-15(23-17)10-22-16(29)11-28-19(20)25-26-27-28/h2-9H,10-11H2,1H3,(H,22,29)(H,23,24)(H2,20,25,27)
• InChIKey: MMYTYUVRVDPELA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.077633
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.0361215
• LogD (pH = 7.4): 1.0633837
• Log P: 1.0638236
• 摩尔折射率: 119.6964 cm^3
• 极化性: 42.424717 Å^3
• 极化表面积: 140.29 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: 6
• 质子供体: 3
• Log P: 1.48
• LOG S: -3.3
• 极化表面积: 140.29 Å^2
• 可自由旋转的化学键: 6