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

• ChemBase编号: 456895
• 分子式: C19H16ClN5
• 平均质量: 349.81684
• 单一同位素质量: 349.10942322
• SMILES: c12C(N(Cc3cnc(Cl)cc3)CCc1[nH]cn2)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)C1N(CCc2c1nc[nH]2)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C19H16ClN5/c20-17-6-3-14(10-22-17)11-25-8-7-16-18(24-12-23-16)19(25)15-4-1-13(9-21)2-5-15/h1-6,10,12,19H,7-8,11H2,(H,23,24)
• InChIKey: GWUXJHGMMYLOHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.91
• 极化表面积: 68.6 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.938954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8047758
• LogD (pH = 7.4): 2.6739914
• Log P: 2.7323809
• 摩尔折射率: 98.7321 cm^3
• 极化性: 37.262905 Å^3
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 3