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

• ChemBase编号: 121107
• 分子式: C9H13BrN2O2
• 平均质量: 261.11572
• 单一同位素质量: 260.01603967
• SMILES: c1(n(nc(c1Br)CC(C)C)C)C(=O)O
• Canonical SMILES: CC(Cc1nn(c(c1Br)C(=O)O)C)C
• InChI: InChI=1S/C9H13BrN2O2/c1-5(2)4-6-7(10)8(9(13)14)12(3)11-6/h5H,4H2,1-3H3,(H,13,14)
• InChIKey: LNSXSLVRAARNQC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215460
• PubChem CID: 24728993

理论计算性质

• Acid pKa: 3.188745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.012630911
• LogD (pH = 7.4): -1.1383549
• Log P: 2.3109362
• 摩尔折射率: 68.0859 cm^3
• 极化性: 21.51581 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true