2-{[4-(2-fluoro-5-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}benzonitrile

• ChemBase编号: 824738
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: N1(C(c2c([nH]cn2)CC1)c1c(ccc(c1)OC)F)Cc1c(C#N)cccc1
• Canonical SMILES: COc1ccc(c(c1)C1N(CCc2c1nc[nH]2)Cc1ccccc1C#N)F
• InChI: InChI=1S/C21H19FN4O/c1-27-16-6-7-18(22)17(10-16)21-20-19(24-13-25-20)8-9-26(21)12-15-5-3-2-4-14(15)11-23/h2-7,10,13,21H,8-9,12H2,1H3,(H,24,25)
• InChIKey: RRDJKUWJJGDLSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.937689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3537905
• LogD (pH = 7.4): 3.0677264
• Log P: 3.110862
• 摩尔折射率: 101.7025 cm^3
• 极化性: 38.405495 Å^3
• 极化表面积: 64.94 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: 1
• Log P: 1.92
• LOG S: -2.74
• 极化表面积: 64.94 Å^2
• 可自由旋转的化学键: 4