5-(2-methoxy-5-methylphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 672805
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: n1c(c2c(ccc(c2)C)OC)[nH]nc1C1CCOCC1
• Canonical SMILES: COc1ccc(cc1c1[nH]nc(n1)C1CCOCC1)C
• InChI: InChI=1S/C15H19N3O2/c1-10-3-4-13(19-2)12(9-10)15-16-14(17-18-15)11-5-7-20-8-6-11/h3-4,9,11H,5-8H2,1-2H3,(H,16,17,18)
• InChIKey: VDFWEPCKNGOSES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-5-methylphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methoxy-5-methylphenyl)-5-(oxan-4-yl)-2H-1,2,4-triazole
• 别名: 5-(2-methoxy-5-methylphenyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 7.544384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8050563
• LogD (pH = 7.4): 2.5827465
• Log P: 2.8088868
• 摩尔折射率: 88.9006 cm^3
• 极化性: 29.896465 Å^3
• 极化表面积: 60.03 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: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.95
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 3