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

• ChemBase编号: 122208
• 分子式: C10H16N2O2
• 平均质量: 196.24624
• 单一同位素质量: 196.12117776
• SMILES: c1(n(nc(c1)C)CCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(nn1CCC)C
• InChI: InChI=1S/C10H16N2O2/c1-4-6-12-9(7-8(3)11-12)10(13)14-5-2/h7H,4-6H2,1-3H3
• InChIKey: OPDLMFFGOHZYEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-methyl-1-propyl-1H-pyrazole-5-carboxylate
• IUPAC传统名: ethyl 5-methyl-2-propylpyrazole-3-carboxylate
• 别名: ethyl 3-methyl-1-propyl-1H-pyrazole-5-carboxylate

登记号

• PubChem SID: 162216561
• PubChem CID: 16394837

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6920474
• LogD (pH = 7.4): 1.6920918
• Log P: 1.6920924
• 摩尔折射率: 65.4769 cm^3
• 极化性: 20.630617 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