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

• ChemBase编号: 417035
• 分子式: C17H15N3O3
• 平均质量: 309.3193
• 单一同位素质量: 309.11134136
• SMILES: c1(n(nc(n1)C)c1cc2c(OCO2)cc1)c1c(ccc(c1)C)O
• Canonical SMILES: Cc1ccc(c(c1)c1nc(nn1c1ccc2c(c1)OCO2)C)O
• InChI: InChI=1S/C17H15N3O3/c1-10-3-5-14(21)13(7-10)17-18-11(2)19-20(17)12-4-6-15-16(8-12)23-9-22-15/h3-8,21H,9H2,1-2H3
• InChIKey: SIFDHDKBPWOLLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.28691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7954407
• LogD (pH = 7.4): 3.7899551
• Log P: 3.7955298
• 摩尔折射率: 96.1088 cm^3
• 极化性: 33.38377 Å^3
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.61
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 2