5-(2,3-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)-4-phenyl-1H-imidazole

• ChemBase编号: 602463
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(n(cnc1c1ccccc1)Cc1ncc[nH]1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1n(cnc1c1ccccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C21H20N4O2/c1-26-17-10-6-9-16(21(17)27-2)20-19(15-7-4-3-5-8-15)24-14-25(20)13-18-22-11-12-23-18/h3-12,14H,13H2,1-2H3,(H,22,23)
• InChIKey: UVICGCOYPWHDFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(2,3-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)-4-phenylimidazole
• 别名: 5-(2,3-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)-4-phenyl-1H-imidazole

理论计算性质

JChem

• Acid pKa: 13.225343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0137525
• LogD (pH = 7.4): 2.9461815
• Log P: 3.042581
• 摩尔折射率: 103.5082 cm^3
• 极化性: 42.29617 Å^3
• 极化表面积: 64.96 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.84
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6