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

• ChemBase编号: 833199
• 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)c1ncccc1)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C18H14F2N4O/c19-11-4-5-12(13(20)9-11)17-22-14-6-8-24(10-16(14)23-17)18(25)15-3-1-2-7-21-15/h1-5,7,9H,6,8,10H2,(H,22,23)
• InChIKey: VUPBOPNPNVEAAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.271986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0499003
• LogD (pH = 7.4): 2.1664772
• Log P: 2.1682534
• 摩尔折射率: 98.278 cm^3
• 极化性: 33.111584 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: 0.99
• LOG S: -2.53
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2