2-(2-fluorophenyl)-2-hydroxy-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 753146
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)C(c1c(F)cccc1)O)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)C(c1ccccc1F)O
• InChI: InChI=1S/C21H20FN3O3/c1-28-14-6-4-5-13(11-14)20-23-17-9-10-25(12-18(17)24-20)21(27)19(26)15-7-2-3-8-16(15)22/h2-8,11,19,26H,9-10,12H2,1H3,(H,23,24)
• InChIKey: PIBJXEKZQGUFOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenyl)-2-hydroxy-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(2-fluorophenyl)-2-hydroxy-1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 1-(2-fluorophenyl)-2-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 11.540263
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7483671
• LogD (pH = 7.4): 1.9610971
• Log P: 1.9647093
• 摩尔折射率: 112.4433 cm^3
• 极化性: 39.48431 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.25
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4