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

• ChemBase编号: 366266
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c12C(c3oc(cc3)c3c(C#N)cccc3)N(CCc1[nH]cn2)CCCC
• Canonical SMILES: CCCCN1CCc2c(C1c1ccc(o1)c1ccccc1C#N)nc[nH]2
• InChI: InChI=1S/C21H22N4O/c1-2-3-11-25-12-10-17-20(24-14-23-17)21(25)19-9-8-18(26-19)16-7-5-4-6-15(16)13-22/h4-9,14,21H,2-3,10-12H2,1H3,(H,23,24)
• InChIKey: UXZRUSJTFIPGEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{5-butyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{5-butyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}furan-2-yl)benzonitrile
• 别名: 2-[5-(5-butyl-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: 12.913621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3920461
• LogD (pH = 7.4): 2.9849362
• Log P: 3.3527303
• 摩尔折射率: 101.6885 cm^3
• 极化性: 40.013893 Å^3
• 极化表面积: 68.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.49
• 极化表面积: 68.85 Å^2
• 可自由旋转的化学键: 5