1-(2,5-dimethylphenyl)-5-(2-methoxyethyl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 794667
• 分子式: C14H19N3O
• 平均质量: 245.32016
• 单一同位素质量: 245.15281224
• SMILES: n1(c(nc(n1)C)CCOC)c1c(ccc(c1)C)C
• Canonical SMILES: COCCc1nc(nn1c1cc(C)ccc1C)C
• InChI: InChI=1S/C14H19N3O/c1-10-5-6-11(2)13(9-10)17-14(7-8-18-4)15-12(3)16-17/h5-6,9H,7-8H2,1-4H3
• InChIKey: OFQSKBDHQOPEEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylphenyl)-5-(2-methoxyethyl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,5-dimethylphenyl)-5-(2-methoxyethyl)-3-methyl-1,2,4-triazole
• 别名: 1-(2,5-dimethylphenyl)-5-(2-methoxyethyl)-3-methyl-1H-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): 3.0053825
• LogD (pH = 7.4): 3.0055573
• Log P: 3.0055597
• 摩尔折射率: 73.8941 cm^3
• 极化性: 27.950333 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: 2.76
• LOG S: -3.35
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4