7-(4-chlorophenyl)-2-(1H-1,2,3,4-tetrazol-5-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 335802
• 分子式: C14H12ClN7O
• 平均质量: 329.74438
• 单一同位素质量: 329.07918572
• SMILES: c12nc(c3nnn[nH]3)[nH]c1CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1nnn[nH]1
• InChI: InChI=1S/C14H12ClN7O/c15-9-3-1-7(2-4-9)8-5-10-11(14(23)16-6-8)18-12(17-10)13-19-21-22-20-13/h1-4,8H,5-6H2,(H,16,23)(H,17,18)(H,19,20,21,22)
• InChIKey: QTXRQQQYYJSXHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-chlorophenyl)-2-(1H-1,2,3,4-tetrazol-5-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7-(4-chlorophenyl)-2-(1H-1,2,3,4-tetrazol-5-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7-(4-chlorophenyl)-2-(1H-tetrazol-5-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 3.245384
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.20199835
• LogD (pH = 7.4): -0.3521526
• Log P: 1.1167752
• 摩尔折射率: 107.257 cm^3
• 极化性: 30.956734 Å^3
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.1
• LOG S: -2.72
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 2