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

• ChemBase编号: 314652
• 分子式: C17H16ClN5O
• 平均质量: 341.79484
• 单一同位素质量: 341.10433784
• SMILES: c12nc(c3[nH]nc(c3)C)[nH]c1CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1[nH]nc(c1)C
• InChI: InChI=1S/C17H16ClN5O/c1-9-6-14(23-22-9)16-20-13-7-11(8-19-17(24)15(13)21-16)10-2-4-12(18)5-3-10/h2-6,11H,7-8H2,1H3,(H,19,24)(H,20,21)(H,22,23)
• InChIKey: ZBTSCWOYOVGUBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.897069
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0447686
• LogD (pH = 7.4): 2.0346973
• Log P: 2.0466404
• 摩尔折射率: 103.1874 cm^3
• 极化性: 35.011227 Å^3
• 极化表面积: 86.46 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: 3
• 质子供体: 3
• Log P: 2.89
• LOG S: -4.68
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 2