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

• ChemBase编号: 617141
• 分子式: C19H17ClN4O
• 平均质量: 352.81748
• 单一同位素质量: 352.10908886
• SMILES: c12c([nH]c(n1)Cc1cnccc1)CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)Cc1cccnc1
• InChI: InChI=1S/C19H17ClN4O/c20-15-5-3-13(4-6-15)14-9-16-18(19(25)22-11-14)24-17(23-16)8-12-2-1-7-21-10-12/h1-7,10,14H,8-9,11H2,(H,22,25)(H,23,24)
• InChIKey: AMESZBFJENZMFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.107514
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2207885
• LogD (pH = 7.4): 2.4023852
• Log P: 2.4060469
• 摩尔折射率: 96.9351 cm^3
• 极化性: 36.62383 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -2.51
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3