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

• ChemBase编号: 472661
• 分子式: C14H15F2N3O
• 平均质量: 279.2852064
• 单一同位素质量: 279.11831856
• SMILES: c1(nc2c([nH]1)CCN(C2)CCO)c1c(cc(cc1)F)F
• Canonical SMILES: OCCN1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C14H15F2N3O/c15-9-1-2-10(11(16)7-9)14-17-12-3-4-19(5-6-20)8-13(12)18-14/h1-2,7,20H,3-6,8H2,(H,17,18)
• InChIKey: ARXMSKBVPCNUTM-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]ethan-1-ol
• IUPAC传统名: 2-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanol
• 别名: 2-[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]ethanol

理论计算性质

JChem

• Acid pKa: 11.79442
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.20087244
• LogD (pH = 7.4): 1.1032184
• Log P: 1.2289047
• 摩尔折射率: 82.1575 cm^3
• 极化性: 27.32192 Å^3
• 极化表面积: 52.15 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: 1.41
• LOG S: -1.43
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3