1-[1-(2,4-dimethylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-ol

• ChemBase编号: 419337
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: c1(n(nc(n1)C)c1c(cc(cc1)C)C)C(C(C)C)O
• Canonical SMILES: CC(C(c1nc(nn1c1ccc(cc1C)C)C)O)C
• InChI: InChI=1S/C15H21N3O/c1-9(2)14(19)15-16-12(5)17-18(15)13-7-6-10(3)8-11(13)4/h6-9,14,19H,1-5H3
• InChIKey: LAJLQEPCFVSBDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.171035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6404982
• LogD (pH = 7.4): 3.6405048
• Log P: 3.6405056
• 摩尔折射率: 77.933 cm^3
• 极化性: 29.796541 Å^3
• 极化表面积: 50.94 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.79
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3