7-(4-fluorophenyl)-2-{imidazo[1,2-a]pyridin-3-ylmethyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 457659
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: c12c([nH]c(n1)Cc1n3c(nc1)cccc3)CC(CNC2=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)Cc1cnc2n1cccc2
• InChI: InChI=1S/C21H18FN5O/c22-15-6-4-13(5-7-15)14-9-17-20(21(28)24-11-14)26-18(25-17)10-16-12-23-19-3-1-2-8-27(16)19/h1-8,12,14H,9-11H2,(H,24,28)(H,25,26)
• InChIKey: FUXZDQKMBKWKAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.934018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0922339
• LogD (pH = 7.4): 1.8236156
• Log P: 1.8686813
• 摩尔折射率: 104.2595 cm^3
• 极化性: 38.285847 Å^3
• 极化表面积: 75.08 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: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.96
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 3