ethyl 1-ethyl-5-methyl-1H-pyrazole-3-carboxylate

• ChemBase编号: 122137
• 分子式: C9H14N2O2
• 平均质量: 182.21966
• 单一同位素质量: 182.1055277
• SMILES: c1(nn(c(c1)C)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(n(n1)CC)C
• InChI: InChI=1S/C9H14N2O2/c1-4-11-7(3)6-8(10-11)9(12)13-5-2/h6H,4-5H2,1-3H3
• InChIKey: UMXRSKKACFNPNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-5-methyl-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-5-methylpyrazole-3-carboxylate
• 别名: ethyl 1-ethyl-5-methyl-1H-pyrazole-3-carboxylate

登记号

• PubChem SID: 162216490
• PubChem CID: 16394811

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5036095
• LogD (pH = 7.4): 1.5036104
• Log P: 1.5036104
• 摩尔折射率: 61.2616 cm^3
• 极化性: 18.801727 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true