1-[1-(2H-1,3-benzodioxol-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(2-methylphenoxy)ethan-1-ol

• ChemBase编号: 488238
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(n(nc(n1)C)c1cc2c(OCO2)cc1)C(COc1c(C)cccc1)O
• Canonical SMILES: Cc1nn(c(n1)C(COc1ccccc1C)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H19N3O4/c1-12-5-3-4-6-16(12)24-10-15(23)19-20-13(2)21-22(19)14-7-8-17-18(9-14)26-11-25-17/h3-9,15,23H,10-11H2,1-2H3
• InChIKey: JJTVAEPOLDPVCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2H-1,3-benzodioxol-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(2-methylphenoxy)ethan-1-ol
• IUPAC传统名: 1-[2-(2H-1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-2-(2-methylphenoxy)ethanol
• 别名: 1-[1-(1,3-benzodioxol-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(2-methylphenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 12.586268
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2025404
• LogD (pH = 7.4): 3.2025442
• Log P: 3.202547
• 摩尔折射率: 95.4667 cm^3
• 极化性: 37.092567 Å^3
• 极化表面积: 78.63 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: 1
• Log P: 2.69
• LOG S: -4.08
• 极化表面积: 78.63 Å^2
• 可自由旋转的化学键: 5