2-(5-{[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}furan-2-yl)benzonitrile

• ChemBase编号: 357954
• 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)c1cnccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCc2c(C1c1cccnc1)nc[nH]2
• InChI: InChI=1S/C23H19N5O/c24-12-16-4-1-2-6-19(16)21-8-7-18(29-21)14-28-11-9-20-22(27-15-26-20)23(28)17-5-3-10-25-13-17/h1-8,10,13,15,23H,9,11,14H2,(H,26,27)
• InChIKey: RVJCZLAAHMWLJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[4-(pyridin-3-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-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}furan-2-yl)benzonitrile
• 别名: 2-{5-[(4-pyridin-3-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: 12.938268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5232939
• LogD (pH = 7.4): 2.4679394
• Log P: 2.5356321
• 摩尔折射率: 110.2706 cm^3
• 极化性: 43.176632 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: 1.27
• LOG S: -2.03
• 极化表面积: 81.74 Å^2
• 可自由旋转的化学键: 4