5-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 629989
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: c1(nc(n(n1)C)CCc1cc2c(OCO2)cc1)Cn1ncnc1
• Canonical SMILES: Cn1nc(nc1CCc1ccc2c(c1)OCO2)Cn1cncn1
• InChI: InChI=1S/C15H16N6O2/c1-20-15(18-14(19-20)7-21-9-16-8-17-21)5-3-11-2-4-12-13(6-11)23-10-22-12/h2,4,6,8-9H,3,5,7,10H2,1H3
• InChIKey: JAQOASCHMGKCCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5772786
• LogD (pH = 7.4): 1.577676
• Log P: 1.5776812
• 摩尔折射率: 105.8668 cm^3
• 极化性: 30.94383 Å^3
• 极化表面积: 79.88 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: 6
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.13
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 5