2-(2,3-difluorophenyl)-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 823127
• 分子式: C19H16F2N4O
• 平均质量: 354.3533464
• 单一同位素质量: 354.12921759
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)Cc1c(c(F)ccc1)F)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H16F2N4O/c20-14-5-1-3-12(18(14)21)9-17(26)25-8-6-15-16(11-25)24-19(23-15)13-4-2-7-22-10-13/h1-5,7,10H,6,8-9,11H2,(H,23,24)
• InChIKey: GQBZPRFNKGWWMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenyl)-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-difluorophenyl)-1-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-[(2,3-difluorophenyl)acetyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.44991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5935469
• LogD (pH = 7.4): 1.7599422
• Log P: 1.7625685
• 摩尔折射率: 102.7014 cm^3
• 极化性: 35.139584 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.94
• LOG S: -3.44
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3