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

• ChemBase编号: 479593
• 分子式: C14H14N6
• 平均质量: 266.30116
• 单一同位素质量: 266.12799448
• SMILES: c12nc[nH]c2CCNC1c1ccc(n2ncnc2)cc1
• Canonical SMILES: C1NC(c2ccc(cc2)n2cncn2)c2c(C1)[nH]cn2
• InChI: InChI=1S/C14H14N6/c1-3-11(20-9-15-7-19-20)4-2-10(1)13-14-12(5-6-16-13)17-8-18-14/h1-4,7-9,13,16H,5-6H2,(H,17,18)
• InChIKey: IKOFMRMRUHBZOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.943983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.212033
• LogD (pH = 7.4): 0.21235879
• Log P: 0.56151295
• 摩尔折射率: 76.9298 cm^3
• 极化性: 29.163635 Å^3
• 极化表面积: 71.42 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: 0.31
• LOG S: -1.71
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 2