5-{[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-methoxyphenol

• ChemBase编号: 353752
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C20H20FN3O2/c1-26-19-6-5-13(9-18(19)25)11-24-8-7-16-17(12-24)23-20(22-16)14-3-2-4-15(21)10-14/h2-6,9-10,25H,7-8,11-12H2,1H3,(H,22,23)
• InChIKey: CBHMHACNODAULL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-methoxyphenol
• IUPAC传统名: 5-{[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-methoxyphenol
• 别名: 5-{[2-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.849844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.121765
• LogD (pH = 7.4): 2.998281
• Log P: 3.0395412
• 摩尔折射率: 108.7055 cm^3
• 极化性: 37.85391 Å^3
• 极化表面积: 61.38 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: 2.38
• LOG S: -2.8
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4