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

• ChemBase编号: 447456
• 分子式: C22H17N7
• 平均质量: 379.41728
• 单一同位素质量: 379.15454358
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccncc1)Cc1cc(c2nnn[nH]2)ccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ccncc1)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C22H17N7/c1-2-6-17(7-3-1)20-21(18-9-11-23-12-10-18)29(15-24-20)14-16-5-4-8-19(13-16)22-25-27-28-26-22/h1-13,15H,14H2,(H,25,26,27,28)
• InChIKey: BVKITGRBVUZCSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.462263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1520135
• LogD (pH = 7.4): 1.8638169
• Log P: 2.2462618
• 摩尔折射率: 123.5053 cm^3
• 极化性: 44.91276 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: 2.79
• LOG S: -4.35
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5