4-{3-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-2,5-dimethyl-1H-pyrrol-1-yl}-4H-1,2,4-triazole

• ChemBase编号: 819454
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(c(n(c(c1)C)n1cnnc1)C)c1nc(c[nH]1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1c[nH]c(n1)c1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C19H20N6O/c1-4-26-16-7-5-15(6-8-16)18-10-20-19(23-18)17-9-13(2)25(14(17)3)24-11-21-22-12-24/h5-12H,4H2,1-3H3,(H,20,23)
• InChIKey: PTJCZIYZAAPALW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-2,5-dimethyl-1H-pyrrol-1-yl}-4H-1,2,4-triazole
• IUPAC传统名: 4-{3-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-2,5-dimethylpyrrol-1-yl}-1,2,4-triazole
• 别名: 4-{3-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-2,5-dimethyl-1H-pyrrol-1-yl}-4H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 12.911911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4456697
• LogD (pH = 7.4): 1.5855467
• Log P: 1.5876817
• 摩尔折射率: 115.599 cm^3
• 极化性: 39.471184 Å^3
• 极化表面积: 73.55 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: 4.49
• LOG S: -5.58
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 5