4-(4-ethoxyphenyl)-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole

• ChemBase编号: 477946
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c1(c2c(nc[nH]2)C)nc(c[nH]1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1c[nH]c(n1)c1[nH]cnc1C
• InChI: InChI=1S/C15H16N4O/c1-3-20-12-6-4-11(5-7-12)13-8-16-15(19-13)14-10(2)17-9-18-14/h4-9H,3H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: TYSTTXUJLGVQAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.077066
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6705366
• LogD (pH = 7.4): 2.0365746
• Log P: 2.0446596
• 摩尔折射率: 87.5142 cm^3
• 极化性: 31.319641 Å^3
• 极化表面积: 66.59 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: 2
• Log P: 3.95
• LOG S: -4.53
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 4