1-(3,4-dimethylphenyl)-3-methyl-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazole

• ChemBase编号: 717413
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1(c(nc(n1)C)COCC1OCCC1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1nn(c(n1)COCC1CCCO1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C17H23N3O2/c1-12-6-7-15(9-13(12)2)20-17(18-14(3)19-20)11-21-10-16-5-4-8-22-16/h6-7,9,16H,4-5,8,10-11H2,1-3H3
• InChIKey: OHIWYGQLPDDZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethylphenyl)-3-methyl-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(3,4-dimethylphenyl)-3-methyl-5-[(oxolan-2-ylmethoxy)methyl]-1,2,4-triazole
• 别名: 1-(3,4-dimethylphenyl)-3-methyl-5-[(tetrahydrofuran-2-ylmethoxy)methyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1314886
• LogD (pH = 7.4): 3.1314971
• Log P: 3.1314974
• 摩尔折射率: 87.4494 cm^3
• 极化性: 33.51048 Å^3
• 极化表面积: 49.17 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: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.76
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5