2-ethyl-2-[1-(2-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]propane-1,3-diol

• ChemBase编号: 695515
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: n1(c(nc(n1)CC(C)C)C(CO)(CO)CC)c1c(OC)cccc1
• Canonical SMILES: CCC(c1nc(nn1c1ccccc1OC)CC(C)C)(CO)CO
• InChI: InChI=1S/C18H27N3O3/c1-5-18(11-22,12-23)17-19-16(10-13(2)3)20-21(17)14-8-6-7-9-15(14)24-4/h6-9,13,22-23H,5,10-12H2,1-4H3
• InChIKey: JQMXTIWJAWRAKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-2-[1-(2-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]propane-1,3-diol
• IUPAC传统名: 2-ethyl-2-[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]propane-1,3-diol
• 别名: 2-ethyl-2-[3-isobutyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.428165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9002557
• LogD (pH = 7.4): 2.9002984
• Log P: 2.9002988
• 摩尔折射率: 94.7514 cm^3
• 极化性: 36.696354 Å^3
• 极化表面积: 80.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.72
• 极化表面积: 80.4 Å^2
• 可自由旋转的化学键: 8