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

• ChemBase编号: 120761
• 分子式: C9H13BrN2O2
• 平均质量: 261.11572
• 单一同位素质量: 260.01603967
• SMILES: c1(c(c(n[nH]1)CC(C)C)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1Br)CC(C)C
• InChI: InChI=1S/C9H13BrN2O2/c1-5(2)4-6-7(10)8(12-11-6)9(13)14-3/h5H,4H2,1-3H3,(H,11,12)
• InChIKey: KBCWPPHOSZHFHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-bromo-3-(2-methylpropyl)-1H-pyrazole-5-carboxylate
• IUPAC传统名: methyl 4-bromo-5-(2-methylpropyl)-2H-pyrazole-3-carboxylate
• 别名: methyl 4-bromo-3-isobutyl-1H-pyrazole-5-carboxylate

登记号

• PubChem SID: 162215114
• PubChem CID: 56723927

理论计算性质

• Acid pKa: 7.9897866
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5317721
• LogD (pH = 7.4): 2.4364836
• Log P: 2.5331542
• 摩尔折射率: 57.639 cm^3
• 极化性: 21.814606 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