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

• ChemBase编号: 363225
• 分子式: C15H15N5
• 平均质量: 265.3131
• 单一同位素质量: 265.13274551
• SMILES: c12nc[nH]c2CCNC1c1ccc(n2cncc2)cc1
• Canonical SMILES: C1NC(c2ccc(cc2)n2cncc2)c2c(C1)[nH]cn2
• InChI: InChI=1S/C15H15N5/c1-3-12(20-8-7-16-10-20)4-2-11(1)14-15-13(5-6-17-14)18-9-19-15/h1-4,7-10,14,17H,5-6H2,(H,18,19)
• InChIKey: HQXQQQYRGUFQOJ-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-imidazole
• IUPAC传统名: 1-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)imidazole
• 别名: 4-[4-(1H-imidazol-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: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.357083
• LogD (pH = 7.4): 0.5134686
• Log P: 0.92537856
• 摩尔折射率: 87.3424 cm^3
• 极化性: 30.066061 Å^3
• 极化表面积: 58.53 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: 3
• 质子供体: 2
• Log P: 0.49
• LOG S: -0.55
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 2