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

• ChemBase编号: 563173
• 分子式: C23H19N5O
• 平均质量: 381.42986
• 单一同位素质量: 381.15896025
• SMILES: c12C(N(Cc3oc(cc3)c3c(C#N)cccc3)CCc1[nH]cn2)c1ncccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCc2c(C1c1ccccn1)nc[nH]2
• InChI: InChI=1S/C23H19N5O/c24-13-16-5-1-2-6-18(16)21-9-8-17(29-21)14-28-12-10-19-22(27-15-26-19)23(28)20-7-3-4-11-25-20/h1-9,11,15,23H,10,12,14H2,(H,26,27)
• InChIKey: JZISHSRAWITLEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.919452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.12184
• LogD (pH = 7.4): 2.8769748
• Log P: 2.9214823
• 摩尔折射率: 109.8986 cm^3
• 极化性: 43.177578 Å^3
• 极化表面积: 81.74 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.01
• 极化表面积: 81.74 Å^2
• 可自由旋转的化学键: 4