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

• ChemBase编号: 523955
• 分子式: C20H17FN4
• 平均质量: 332.3741832
• 单一同位素质量: 332.14372478
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)Cc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1CN1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C20H17FN4/c21-17-7-3-6-14(10-17)20-23-18-8-9-25(13-19(18)24-20)12-16-5-2-1-4-15(16)11-22/h1-7,10H,8-9,12-13H2,(H,23,24)
• InChIKey: ZROLLTYLWQJGRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.171257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6330802
• LogD (pH = 7.4): 3.3328977
• Log P: 3.356874
• 摩尔折射率: 105.983 cm^3
• 极化性: 36.561405 Å^3
• 极化表面积: 55.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.31
• 极化表面积: 55.71 Å^2
• 可自由旋转的化学键: 3