{5-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]furan-2-yl}methanol

• ChemBase编号: 565961
• 分子式: C18H15F2N3O3
• 平均质量: 359.3268064
• 单一同位素质量: 359.1081478
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1oc(cc1)CO)C2)c1c(cc(cc1)F)F
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C18H15F2N3O3/c19-10-1-3-12(13(20)7-10)17-21-14-5-6-23(8-15(14)22-17)18(25)16-4-2-11(9-24)26-16/h1-4,7,24H,5-6,8-9H2,(H,21,22)
• InChIKey: APULURLEBUDCNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.38
• 极化表面积: 82.36 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.270126
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0946369
• LogD (pH = 7.4): 1.2111971
• Log P: 1.2129735
• 摩尔折射率: 99.8912 cm^3
• 极化性: 33.429558 Å^3
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 3