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

• ChemBase编号: 446934
• 分子式: C21H17N7
• 平均质量: 367.40658
• 单一同位素质量: 367.15454358
• SMILES: c1(n(cnc1c1ccccc1)Cc1[nH]c(nn1)c1ccccc1)c1nc[nH]c1
• Canonical SMILES: c1ccc(cc1)c1nnc([nH]1)Cn1cnc(c1c1c[nH]cn1)c1ccccc1
• InChI: InChI=1S/C21H17N7/c1-3-7-15(8-4-1)19-20(17-11-22-13-23-17)28(14-24-19)12-18-25-21(27-26-18)16-9-5-2-6-10-16/h1-11,13-14H,12H2,(H,22,23)(H,25,26,27)
• InChIKey: PUCCBTOCSIPNFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-phenyl-4H-1,2,4-triazole
• IUPAC传统名: 3-{[5-(1H-imidazol-4-yl)-4-phenylimidazol-1-yl]methyl}-5-phenyl-4H-1,2,4-triazole
• 别名: 5'-phenyl-3'-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-1H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Log P: 2.6896224
• 摩尔折射率: 118.4824 cm^3
• 极化性: 43.499348 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.901746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3797412
• LogD (pH = 7.4): 2.6809018

Provided by Chembridge

• Log P: 2.44
• LOG S: -3.96
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2