2-{4-phenyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-imidazol-5-yl}quinoline

• ChemBase编号: 724757
• 分子式: C21H17N7
• 平均质量: 367.40658
• 单一同位素质量: 367.15454358
• SMILES: c1(c(ncn1CCc1nnn[nH]1)c1ccccc1)c1nc2c(cc1)cccc2
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ccc2c(n1)cccc2)CCc1nnn[nH]1
• InChI: InChI=1S/C21H17N7/c1-2-7-16(8-3-1)20-21(18-11-10-15-6-4-5-9-17(15)23-18)28(14-22-20)13-12-19-24-26-27-25-19/h1-11,14H,12-13H2,(H,24,25,26,27)
• InChIKey: URGCFNYPVHSNOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-phenyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-imidazol-5-yl}quinoline
• IUPAC传统名: 2-{5-phenyl-3-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]imidazol-4-yl}quinoline
• 别名: 2-{4-phenyl-1-[2-(1H-tetrazol-5-yl)ethyl]-1H-imidazol-5-yl}quinoline

理论计算性质

JChem

• Acid pKa: 5.045939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.897926
• LogD (pH = 7.4): 1.9641454
• Log P: 3.1006894
• 摩尔折射率: 108.1363 cm^3
• 极化性: 43.937923 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.92
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5