5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-imidazole

• ChemBase编号: 486330
• 分子式: C23H20N6
• 平均质量: 380.4451
• 单一同位素质量: 380.17494467
• SMILES: c1(n(cnc1c1ccccc1)Cc1cn(nc1)c1ccccc1)c1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1n(cnc1c1ccccc1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C23H20N6/c1-17-21(25-15-24-17)23-22(19-8-4-2-5-9-19)26-16-28(23)13-18-12-27-29(14-18)20-10-6-3-7-11-20/h2-12,14-16H,13H2,1H3,(H,24,25)
• InChIKey: JAWSLLOBPOOYAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-imidazole
• IUPAC传统名: 5-(5-methyl-3H-imidazol-4-yl)-4-phenyl-1-[(1-phenylpyrazol-4-yl)methyl]imidazole
• 别名: 5'-methyl-5-phenyl-3-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.035274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8109725
• LogD (pH = 7.4): 3.404438
• Log P: 3.421947
• 摩尔折射率: 114.0855 cm^3
• 极化性: 46.169216 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.01
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5