ethyl 2-cyclohexyl-2-(3-methyl-1H-1,2,4-triazol-5-yl)acetate

• ChemBase编号: 710435
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(nc(n[nH]1)C)C(C(=O)OCC)C1CCCCC1
• Canonical SMILES: CCOC(=O)C(c1[nH]nc(n1)C)C1CCCCC1
• InChI: InChI=1S/C13H21N3O2/c1-3-18-13(17)11(10-7-5-4-6-8-10)12-14-9(2)15-16-12/h10-11H,3-8H2,1-2H3,(H,14,15,16)
• InChIKey: FSIRALSCBXKCJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-cyclohexyl-2-(3-methyl-1H-1,2,4-triazol-5-yl)acetate
• IUPAC传统名: ethyl 2-cyclohexyl-2-(5-methyl-2H-1,2,4-triazol-3-yl)acetate
• 别名: ethyl cyclohexyl(3-methyl-1H-1,2,4-triazol-5-yl)acetate

理论计算性质

JChem

• Acid pKa: 7.6079245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6774695
• LogD (pH = 7.4): 2.4789197
• Log P: 2.6808138
• 摩尔折射率: 69.5713 cm^3
• 极化性: 26.487934 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.27
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5