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

• ChemBase编号: 569227
• 分子式: C19H17FN4O
• 平均质量: 336.3628832
• 单一同位素质量: 336.1386394
• SMILES: c12nc([nH]c1CC(CNC2=O)c1ccc(cc1)F)c1c(cncc1)C
• Canonical SMILES: Fc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1ccncc1C
• InChI: InChI=1S/C19H17FN4O/c1-11-9-21-7-6-15(11)18-23-16-8-13(10-22-19(25)17(16)24-18)12-2-4-14(20)5-3-12/h2-7,9,13H,8,10H2,1H3,(H,22,25)(H,23,24)
• InChIKey: WHYVYVNVGSFKIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.355406
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.448014
• LogD (pH = 7.4): 2.520218
• Log P: 2.5254912
• 摩尔折射率: 103.3269 cm^3
• 极化性: 35.086266 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.41
• LOG S: -4.89
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2