methyl 4-bromo-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxylate

• ChemBase编号: 121298
• 分子式: C9H13BrN2O2
• 平均质量: 261.11572
• 单一同位素质量: 260.01603967
• SMILES: c1(c(c(nn1C)C(C)C)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)nc(c1Br)C(C)C
• InChI: InChI=1S/C9H13BrN2O2/c1-5(2)7-6(10)8(9(13)14-4)12(3)11-7/h5H,1-4H3
• InChIKey: LFRVZPNWIZUQQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-bromo-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxylate
• IUPAC传统名: methyl 4-bromo-5-isopropyl-2-methylpyrazole-3-carboxylate
• 别名: methyl 4-bromo-3-isopropyl-1-methyl-1H-pyrazole-5-carboxylate

登记号

• PubChem SID: 162215651
• PubChem CID: 71308092

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.468221
• LogD (pH = 7.4): 2.4682288
• Log P: 2.4682288
• 摩尔折射率: 68.2799 cm^3
• 极化性: 21.7422 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true