5-[3-(4-ethoxy-3-methylphenyl)propyl]-1-methyl-1H-1,2,4-triazole

• ChemBase编号: 713880
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: n1c(n(nc1)C)CCCc1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCc1ncnn1C
• InChI: InChI=1S/C15H21N3O/c1-4-19-14-9-8-13(10-12(14)2)6-5-7-15-16-11-17-18(15)3/h8-11H,4-7H2,1-3H3
• InChIKey: GROXYKQGVYMLNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-ethoxy-3-methylphenyl)propyl]-1-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[3-(4-ethoxy-3-methylphenyl)propyl]-1-methyl-1,2,4-triazole
• 别名: 5-[3-(4-ethoxy-3-methylphenyl)propyl]-1-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): 3.2728336
• LogD (pH = 7.4): 3.2736754
• Log P: 3.2736862
• 摩尔折射率: 88.7531 cm^3
• 极化性: 29.099583 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.59
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6