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

• ChemBase编号: 786534
• 分子式: C17H14N4O
• 平均质量: 290.31926
• 单一同位素质量: 290.11676109
• SMILES: c12C(c3oc(cc3)c3c(C#N)cccc3)NCCc2[nH]cn1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H14N4O/c18-9-11-3-1-2-4-12(11)14-5-6-15(22-14)17-16-13(7-8-19-17)20-10-21-16/h1-6,10,17,19H,7-8H2,(H,20,21)
• InChIKey: LPYCVHDJVOSFEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.918439
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.50434935
• LogD (pH = 7.4): 1.5608821
• Log P: 1.6457834
• 摩尔折射率: 82.5202 cm^3
• 极化性: 32.633553 Å^3
• 极化表面积: 77.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -1.82
• 极化表面积: 77.64 Å^2
• 可自由旋转的化学键: 2