methyl 4-bromo-1-ethyl-1H-pyrazole-5-carboxylate

• ChemBase编号: 308899
• 分子式: C7H9BrN2O2
• 平均质量: 233.06256
• 单一同位素质量: 231.98473954
• SMILES: c1(n(ncc1Br)CC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(Br)cnn1CC
• InChI: InChI=1S/C7H9BrN2O2/c1-3-10-6(7(11)12-2)5(8)4-9-10/h4H,3H2,1-2H3
• InChIKey: HLFKRBUAKZJSQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-bromo-1-ethyl-1H-pyrazole-5-carboxylate
• IUPAC传统名: methyl 4-bromo-2-ethylpyrazole-3-carboxylate
• 别名: methyl 4-bromo-1-ethyl-1H-pyrazole-5-carboxylate

登记号

• CAS号: 1185320-26-6
• MDL号: MFCD12827498

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4501433
• LogD (pH = 7.4): 1.4501445
• Log P: 1.4501445
• 摩尔折射率: 59.2356 cm^3
• 极化性: 18.219175 Å^3
• 极化表面积: 44.12 Å^2