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

• ChemBase编号: 726767
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c2c(nc[nH]2)C)nc(c[nH]1)c1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c[nH]c(n1)c1[nH]cnc1C
• InChI: InChI=1S/C17H20N4O2/c1-4-22-14-7-6-12(8-15(14)23-5-2)13-9-18-17(21-13)16-11(3)19-10-20-16/h6-10H,4-5H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: DLCNIAQVWIBBAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.053251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8703709
• LogD (pH = 7.4): 2.23573
• Log P: 2.2437963
• 摩尔折射率: 98.726 cm^3
• 极化性: 35.662636 Å^3
• 极化表面积: 75.82 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: 2
• Log P: 4.15
• LOG S: -5.02
• 极化表面积: 75.82 Å^2
• 可自由旋转的化学键: 6