1-butyl-5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 378662
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(c(onc1C)C)CCc1ncnn1CCCC
• Canonical SMILES: CCCCn1ncnc1CCc1c(C)noc1C
• InChI: InChI=1S/C13H20N4O/c1-4-5-8-17-13(14-9-15-17)7-6-12-10(2)16-18-11(12)3/h9H,4-8H2,1-3H3
• InChIKey: TZUXXZWQNZFDLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-butyl-5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-1,2,4-triazole
• 别名: 1-butyl-5-[2-(3,5-dimethylisoxazol-4-yl)ethyl]-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): 2.1350582
• LogD (pH = 7.4): 2.1359243
• Log P: 2.1359353
• 摩尔折射率: 82.9559 cm^3
• 极化性: 26.185307 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.69
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 6