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

• ChemBase编号: 765133
• 分子式: C20H18N4
• 平均质量: 314.38372
• 单一同位素质量: 314.1531466
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C20H18N4/c21-12-15-6-8-16(9-7-15)13-24-11-10-18-19(14-24)23-20(22-18)17-4-2-1-3-5-17/h1-9H,10-11,13-14H2,(H,22,23)
• InChIKey: KIDVMDHPSRDKQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.256071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3457943
• LogD (pH = 7.4): 2.9645164
• Log P: 3.2141721
• 摩尔折射率: 105.7666 cm^3
• 极化性: 36.95644 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: 2.6
• LOG S: -2.97
• 极化表面积: 55.71 Å^2
• 可自由旋转的化学键: 3