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

• ChemBase编号: 490003
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(nc(n[nH]1)C1CC1)C(C(=O)OCC)C1CCCCC1
• Canonical SMILES: CCOC(=O)C(c1[nH]nc(n1)C1CC1)C1CCCCC1
• InChI: InChI=1S/C15H23N3O2/c1-2-20-15(19)12(10-6-4-3-5-7-10)14-16-13(17-18-14)11-8-9-11/h10-12H,2-9H2,1H3,(H,16,17,18)
• InChIKey: GDTDVBOCELVUKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.01698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3833277
• LogD (pH = 7.4): 2.8910873
• Log P: 3.3960109
• 摩尔折射率: 76.9705 cm^3
• 极化性: 29.438269 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 2.54
• LOG S: -3.39
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6