5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase编号: 322405
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: n1c(n[nH]c1CCc1cc(c(cc1)OC)OC)CC(C)C
• Canonical SMILES: COc1ccc(cc1OC)CCc1[nH]nc(n1)CC(C)C
• InChI: InChI=1S/C16H23N3O2/c1-11(2)9-16-17-15(18-19-16)8-6-12-5-7-13(20-3)14(10-12)21-4/h5,7,10-11H,6,8-9H2,1-4H3,(H,17,18,19)
• InChIKey: XCQDLBRZKOURHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-methylpropyl)-2H-1,2,4-triazole
• 别名: 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-isobutyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.694052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5680664
• LogD (pH = 7.4): 3.5686758
• Log P: 3.5689006
• 摩尔折射率: 84.0104 cm^3
• 极化性: 31.697441 Å^3
• 极化表面积: 60.03 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: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.14
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7