7-(4-fluorophenyl)-2-[2-(pyrrolidin-1-yl)ethyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 686955
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c12c([nH]c(n1)CCN1CCCC1)CC(CNC2=O)c1ccc(cc1)F
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CCN1CCCC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O/c20-15-5-3-13(4-6-15)14-11-16-18(19(25)21-12-14)23-17(22-16)7-10-24-8-1-2-9-24/h3-6,14H,1-2,7-12H2,(H,21,25)(H,22,23)
• InChIKey: ZGPBIBXUMKMZBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.367714
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2975819
• LogD (pH = 7.4): 0.34105682
• Log P: 1.7040848
• 摩尔折射率: 95.4511 cm^3
• 极化性: 35.735527 Å^3
• 极化表面积: 61.02 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: 2.02
• LOG S: -3.42
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4