ethyl 2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetate

• ChemBase编号: 122133
• 分子式: C11H18N2O2
• 平均质量: 210.27282
• 单一同位素质量: 210.13682783
• SMILES: c1(c(n(nc1C)CC)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C11H18N2O2/c1-5-13-9(4)10(8(3)12-13)7-11(14)15-6-2/h5-7H2,1-4H3
• InChIKey: BLLMYEHTLIJLJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetate
• IUPAC传统名: ethyl 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetate
• 别名: ethyl 2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetate

登记号

• PubChem SID: 162216486
• PubChem CID: 16394808

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2272063
• LogD (pH = 7.4): 1.2292693
• Log P: 1.2292956
• 摩尔折射率: 70.2765 cm^3
• 极化性: 22.40248 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true