1-tert-butyl-5-[2-(4-methoxyphenyl)ethyl]-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 750347
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: n1(c(nc(n1)C)CCc1ccc(cc1)OC)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1)CCc1nc(nn1C(C)(C)C)C
• InChI: InChI=1S/C16H23N3O/c1-12-17-15(19(18-12)16(2,3)4)11-8-13-6-9-14(20-5)10-7-13/h6-7,9-10H,8,11H2,1-5H3
• InChIKey: JSKHKBNJZDGQAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-5-[2-(4-methoxyphenyl)ethyl]-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-5-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,2,4-triazole
• 别名: 1-tert-butyl-5-[2-(4-methoxyphenyl)ethyl]-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): 3.3380365
• LogD (pH = 7.4): 3.3386433
• Log P: 3.338651
• 摩尔折射率: 92.7923 cm^3
• 极化性: 30.937887 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.74
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5