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

• ChemBase编号: 740155
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: c12c([nH]cn1)CCN(C2)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: c1nc2c([nH]1)CCN(C2)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C16H17N5/c1-3-14(21-8-6-17-12-21)4-2-13(1)9-20-7-5-15-16(10-20)19-11-18-15/h1-4,6,8,11-12H,5,7,9-10H2,(H,18,19)
• InChIKey: ATYVNZWNRAIHMY-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-5-ylmethyl}phenyl)-1H-imidazole
• IUPAC传统名: 1-(4-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}phenyl)imidazole
• 别名: 5-[4-(1H-imidazol-1-yl)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4615705
• LogD (pH = 7.4): 0.6673564
• Log P: 1.0964702
• 摩尔折射率: 92.8918 cm^3
• 极化性: 31.913002 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -0.98
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3