5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-imidazole

• ChemBase编号: 471700
• 分子式: C23H20N6
• 平均质量: 380.4451
• 单一同位素质量: 380.17494467
• SMILES: c1(n(cnc1c1ccccc1)Cc1c(n2nccc2)cccc1)c1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1n(cnc1c1ccccc1)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C23H20N6/c1-17-21(25-15-24-17)23-22(18-8-3-2-4-9-18)26-16-28(23)14-19-10-5-6-11-20(19)29-13-7-12-27-29/h2-13,15-16H,14H2,1H3,(H,24,25)
• InChIKey: OZQDANYDKXLOMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.035319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.810894
• LogD (pH = 7.4): 3.4044359
• Log P: 3.421947
• 摩尔折射率: 114.0855 cm^3
• 极化性: 46.169468 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