1-(2H-1,3-benzodioxol-5-yl)-5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 517665
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(n(ncn1)c1cc2c(OCO2)cc1)C(n1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)C(c1ncnn1c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C16H17N5O2/c1-10-6-11(2)20(19-10)12(3)16-17-8-18-21(16)13-4-5-14-15(7-13)23-9-22-14/h4-8,12H,9H2,1-3H3
• InChIKey: RCOUEKPOJVCYEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-yl)-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 1-(1,3-benzodioxol-5-yl)-5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.11849
• LogD (pH = 7.4): 2.120942
• Log P: 2.1209736
• 摩尔折射率: 96.4388 cm^3
• 极化性: 32.52289 Å^3
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.86
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 3