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

• ChemBase编号: 733695
• 分子式: C23H19N5
• 平均质量: 365.43046
• 单一同位素质量: 365.16404563
• SMILES: c12C(N(Cc3nc4c(cc3)cccc4)CCc1[nH]cn2)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)C1N(CCc2c1nc[nH]2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H19N5/c24-13-16-5-7-18(8-6-16)23-22-21(25-15-26-22)11-12-28(23)14-19-10-9-17-3-1-2-4-20(17)27-19/h1-10,15,23H,11-12,14H2,(H,25,26)
• InChIKey: YULSRFNZYGOROM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5294554
• LogD (pH = 7.4): 3.3156984
• Log P: 3.3649578
• 摩尔折射率: 108.422 cm^3
• 极化性: 42.909847 Å^3
• 极化表面积: 68.6 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.62
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 3