5-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 663766
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)Cc1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C20H20FN3O/c1-25-16-8-6-14(7-9-16)20-22-18-10-11-24(13-19(18)23-20)12-15-4-2-3-5-17(15)21/h2-9H,10-13H2,1H3,(H,22,23)
• InChIKey: OUAHJRODEUTVJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(2-fluorobenzyl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.324036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.563036
• LogD (pH = 7.4): 3.133822
• Log P: 3.3431067
• 摩尔折射率: 106.7246 cm^3
• 极化性: 37.243416 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.54
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4