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

• ChemBase编号: 651330
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H18FN3O2/c21-16-3-1-2-15(10-16)19-22-17-8-9-24(12-18(17)23-19)11-13-4-6-14(7-5-13)20(25)26/h1-7,10H,8-9,11-12H2,(H,22,23)(H,25,26)
• InChIKey: LGQOPUHRZVRHIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.962476
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50698304
• LogD (pH = 7.4): 0.33285666
• Log P: 0.56470865
• 摩尔折射率: 107.5176 cm^3
• 极化性: 37.057346 Å^3
• 极化表面积: 69.22 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: 3.09
• LOG S: -4.4
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4