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

• ChemBase编号: 551193
• 分子式: C14H13F2N3O2
• 平均质量: 293.2687264
• 单一同位素质量: 293.09758311
• SMILES: c1(nc2c([nH]1)CCN(C2)C(=O)CO)c1c(cc(cc1)F)F
• Canonical SMILES: OCC(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C14H13F2N3O2/c15-8-1-2-9(10(16)5-8)14-17-11-3-4-19(13(21)7-20)6-12(11)18-14/h1-2,5,20H,3-4,6-7H2,(H,17,18)
• InChIKey: WNIZWEISVTTYHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxyethan-1-one
• IUPAC传统名: 1-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxyethanone
• 别名: 2-[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 11.270234
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21026102
• LogD (pH = 7.4): 0.32687578
• Log P: 0.32865304
• 摩尔折射率: 81.8386 cm^3
• 极化性: 27.165482 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 0.42
• LOG S: -1.7
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2