4-[1-(2,6-dimethylphenoxy)propan-2-yl]-4H-1,2,4-triazole

• ChemBase编号: 684592
• 分子式: C13H17N3O
• 平均质量: 231.29358
• 单一同位素质量: 231.13716218
• SMILES: n1(cnnc1)C(COc1c(cccc1C)C)C
• Canonical SMILES: Cc1cccc(c1OCC(n1cnnc1)C)C
• InChI: InChI=1S/C13H17N3O/c1-10-5-4-6-11(2)13(10)17-7-12(3)16-8-14-15-9-16/h4-6,8-9,12H,7H2,1-3H3
• InChIKey: RPEDRYKBQVEFTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,6-dimethylphenoxy)propan-2-yl]-4H-1,2,4-triazole
• IUPAC传统名: 4-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,2,4-triazole
• 别名: 4-[2-(2,6-dimethylphenoxy)-1-methylethyl]-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2052138
• LogD (pH = 7.4): 2.2054644
• Log P: 2.2054677
• 摩尔折射率: 69.1791 cm^3
• 极化性: 25.506632 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.46
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4