5-[4-(3,4-diethoxyphenyl)-1H-imidazol-2-yl]-1-ethyl-1H-1,2,4-triazole

• ChemBase编号: 723044
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(c2nc(c[nH]2)c2cc(c(cc2)OCC)OCC)ncnn1CC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c[nH]c(n1)c1ncnn1CC
• InChI: InChI=1S/C17H21N5O2/c1-4-22-17(19-11-20-22)16-18-10-13(21-16)12-7-8-14(23-5-2)15(9-12)24-6-3/h7-11H,4-6H2,1-3H3,(H,18,21)
• InChIKey: OUGYCZHFCQWZDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3,4-diethoxyphenyl)-1H-imidazol-2-yl]-1-ethyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[4-(3,4-diethoxyphenyl)-1H-imidazol-2-yl]-1-ethyl-1,2,4-triazole
• 别名: 5-[4-(3,4-diethoxyphenyl)-1H-imidazol-2-yl]-1-ethyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 11.298231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7796705
• LogD (pH = 7.4): 2.7864478
• Log P: 2.7865884
• 摩尔折射率: 124.0937 cm^3
• 极化性: 35.9367 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.94
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 7