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

• ChemBase编号: 514143
• 分子式: C20H20ClN5O
• 平均质量: 381.8587
• 单一同位素质量: 381.13563797
• SMILES: c12nc(C3(CC3)Cn3cncc3)[nH]c1CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)C1(CC1)Cn1cncc1
• InChI: InChI=1S/C20H20ClN5O/c21-15-3-1-13(2-4-15)14-9-16-17(18(27)23-10-14)25-19(24-16)20(5-6-20)11-26-8-7-22-12-26/h1-4,7-8,12,14H,5-6,9-11H2,(H,23,27)(H,24,25)
• InChIKey: XUSVMGNPUCIMND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.082755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8895562
• LogD (pH = 7.4): 2.37286
• Log P: 2.4414477
• 摩尔折射率: 103.6932 cm^3
• 极化性: 39.072376 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.85
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4