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

• ChemBase编号: 818020
• 分子式: C20H16FN7O
• 平均质量: 389.3857432
• 单一同位素质量: 389.14003639
• SMILES: c12nc([nH]c1CC(CNC2=O)c1ccc(cc1)F)c1c(n2ncnc2)nccc1
• Canonical SMILES: Fc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1cccnc1n1ncnc1
• InChI: InChI=1S/C20H16FN7O/c21-14-5-3-12(4-6-14)13-8-16-17(20(29)24-9-13)27-18(26-16)15-2-1-7-23-19(15)28-11-22-10-25-28/h1-7,10-11,13H,8-9H2,(H,24,29)(H,26,27)
• InChIKey: GLYHNLUSLNCVAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.945027
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0037827
• LogD (pH = 7.4): 1.9951094
• Log P: 2.0058262
• 摩尔折射率: 116.135 cm^3
• 极化性: 38.895493 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.6
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 3