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

• ChemBase编号: 122136
• 分子式: C12H20N2O2
• 平均质量: 224.2994
• 单一同位素质量: 224.15247789
• SMILES: n1n(c(c(c1C)CCC(=O)OCC)C)CC
• Canonical SMILES: CCOC(=O)CCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C12H20N2O2/c1-5-14-10(4)11(9(3)13-14)7-8-12(15)16-6-2/h5-8H2,1-4H3
• InChIKey: LHRFBVYTMCLLEO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216489
• PubChem CID: 16394810

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6715066
• LogD (pH = 7.4): 1.6738346
• Log P: 1.6738642
• 摩尔折射率: 74.8775 cm^3
• 极化性: 24.2403 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true