4-(3,4-diethoxyphenyl)-2-(1-methyl-1H-imidazol-5-yl)-1H-imidazole

• ChemBase编号: 532275
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c2n(cnc2)C)nc(c[nH]1)c1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c[nH]c(n1)c1cncn1C
• InChI: InChI=1S/C17H20N4O2/c1-4-22-15-7-6-12(8-16(15)23-5-2)13-9-19-17(20-13)14-10-18-11-21(14)3/h6-11H,4-5H2,1-3H3,(H,19,20)
• InChIKey: WZFSKLXQIYSMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-diethoxyphenyl)-2-(1-methyl-1H-imidazol-5-yl)-1H-imidazole
• IUPAC传统名: 4-(3,4-diethoxyphenyl)-2-(3-methylimidazol-4-yl)-1H-imidazole
• 别名: 4-(3,4-diethoxyphenyl)-3'-methyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.42295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.042414
• LogD (pH = 7.4): 2.328941
• Log P: 2.3361022
• 摩尔折射率: 99.0312 cm^3
• 极化性: 35.661865 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.59
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6