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

• ChemBase编号: 793328
• 分子式: C13H12N4
• 平均质量: 224.26118
• 单一同位素质量: 224.1061964
• SMILES: c12nc[nH]c2CCNC1c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C13H12N4/c14-7-9-1-3-10(4-2-9)12-13-11(5-6-15-12)16-8-17-13/h1-4,8,12,15H,5-6H2,(H,16,17)
• InChIKey: JLWMLKHWMMGNHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.943982
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6104474
• LogD (pH = 7.4): 0.74607533
• Log P: 1.0183103
• 摩尔折射率: 65.1156 cm^3
• 极化性: 24.801983 Å^3
• 极化表面积: 64.5 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.18
• LOG S: -0.25
• 极化表面积: 64.5 Å^2
• 可自由旋转的化学键: 1