3-(2-ethoxyethyl)-5-methyl-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 350452
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: n1c(n(nc1CCOCC)CCc1ccccc1)C
• Canonical SMILES: CCOCCc1nn(c(n1)C)CCc1ccccc1
• InChI: InChI=1S/C15H21N3O/c1-3-19-12-10-15-16-13(2)18(17-15)11-9-14-7-5-4-6-8-14/h4-8H,3,9-12H2,1-2H3
• InChIKey: LIAWNXQZQPUIIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethoxyethyl)-5-methyl-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-ethoxyethyl)-5-methyl-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 3-(2-ethoxyethyl)-5-methyl-1-(2-phenylethyl)-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): 2.703636
• LogD (pH = 7.4): 2.704286
• Log P: 2.7042944
• 摩尔折射率: 88.4696 cm^3
• 极化性: 29.112247 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.12
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 7