ethyl 5-(propan-2-yl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 63755
• 分子式: C9H14N2O2
• 平均质量: 182.21966
• 单一同位素质量: 182.1055277
• SMILES: c1(n[nH]c(c1)C(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C9H14N2O2/c1-4-13-9(12)8-5-7(6(2)3)10-11-8/h5-6H,4H2,1-3H3,(H,10,11)
• InChIKey: ILTUMWMASHHTOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(propan-2-yl)-1H-pyrazole-3-carboxylate; ethyl 3-(propan-2-yl)-1H-pyrazole-5-carboxylate
• IUPAC传统名: ethyl 5-isopropyl-1H-pyrazole-3-carboxylate; ethyl 5-isopropyl-2H-pyrazole-3-carboxylate
• 别名: 5-异丙基吡唑-3-甲酸乙酯; 5-Isopropylpyrazole-3-carboxylic acid ethyl ester; Ethyl 5-isopropylpyrazole-3-carboxylate; Ethyl 5-Isopropylpyrazole-3-carboxylate; ethyl 3-isopropyl-1H-pyrazole-5-carboxylate; ethyl 5-isopropyl-1H-pyrazole-3-carboxylate

登记号

• CAS号: 78208-72-7
• MDL号: MFCD03232642; MFCD08533270
• PubChem SID: 162029494
• PubChem CID: 6422484

理论计算性质

• Acid pKa: 8.914667
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.932404
• LogD (pH = 7.4): 1.9198536
• Log P: 1.9326081
• 摩尔折射率: 50.1897 cm^3
• 极化性: 18.874407 Å^3
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: ca 75°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false; 否

产品相关信息

• 纯度: 97%; 98%