3-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyridine

• ChemBase编号: 497423
• 分子式: C18H14F2N4O
• 平均质量: 340.3267664
• 单一同位素质量: 340.11356753
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1cnccc1)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C18H14F2N4O/c19-12-3-4-13(14(20)8-12)17-22-15-5-7-24(10-16(15)23-17)18(25)11-2-1-6-21-9-11/h1-4,6,8-9H,5,7,10H2,(H,22,23)
• InChIKey: HKOYMAYGTDXOGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.2719965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6591479
• LogD (pH = 7.4): 1.7805647
• Log P: 1.7824031
• 摩尔折射率: 98.65 cm^3
• 极化性: 33.10681 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.71
• LOG S: -2.29
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2