3-[5-(2-phenylethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]benzonitrile

• ChemBase编号: 451619
• 分子式: C21H20N4
• 平均质量: 328.4103
• 单一同位素质量: 328.16879666
• SMILES: c12C(N(CCc1[nH]cn2)CCc1ccccc1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C1N(CCc2ccccc2)CCc2c1nc[nH]2
• InChI: InChI=1S/C21H20N4/c22-14-17-7-4-8-18(13-17)21-20-19(23-15-24-20)10-12-25(21)11-9-16-5-2-1-3-6-16/h1-8,13,15,21H,9-12H2,(H,23,24)
• InChIKey: MUONGQJQVLPPMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.939167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9984012
• LogD (pH = 7.4): 3.2918794
• Log P: 3.4144926
• 摩尔折射率: 99.7779 cm^3
• 极化性: 38.030815 Å^3
• 极化表面积: 55.71 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: 2.45
• LOG S: -3.95
• 极化表面积: 55.71 Å^2
• 可自由旋转的化学键: 4