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

• ChemBase编号: 478103
• 分子式: C18H16ClN5O
• 平均质量: 353.80554
• 单一同位素质量: 353.10433784
• SMILES: c12nc([nH]c1CC(CNC2=O)c1ccc(cc1)Cl)c1ncc(nc1)C
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1cnc(cn1)C
• InChI: InChI=1S/C18H16ClN5O/c1-10-7-21-15(9-20-10)17-23-14-6-12(8-22-18(25)16(14)24-17)11-2-4-13(19)5-3-11/h2-5,7,9,12H,6,8H2,1H3,(H,22,25)(H,23,24)
• InChIKey: HPIGKZIYABJFPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.179111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7721555
• LogD (pH = 7.4): 1.7149115
• Log P: 1.7729607
• 摩尔折射率: 104.9367 cm^3
• 极化性: 36.421875 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -4.66
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 2