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

• ChemBase编号: 696844
• 分子式: C18H15F2N5O
• 平均质量: 355.3414064
• 单一同位素质量: 355.12446657
• SMILES: c1(nc2c([nH]1)CCN(c1cc(C(=O)N)ccn1)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C18H15F2N5O/c19-11-1-2-12(13(20)8-11)18-23-14-4-6-25(9-15(14)24-18)16-7-10(17(21)26)3-5-22-16/h1-3,5,7-8H,4,6,9H2,(H2,21,26)(H,23,24)
• InChIKey: XKGHJGBLQQIABQ-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]pyridin-5-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyridine-4-carboxamide
• 别名: 2-[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 11.782042
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6690786
• LogD (pH = 7.4): 2.0309033
• Log P: 2.0375524
• 摩尔折射率: 103.5987 cm^3
• 极化性: 34.192722 Å^3
• 极化表面积: 87.9 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: 1.46
• LOG S: -3.04
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3