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

• ChemBase编号: 121111
• 分子式: C8H11BrN2O2
• 平均质量: 247.08914
• 单一同位素质量: 246.0003896
• SMILES: c1(c(c(nn1C)C(C)C)Br)C(=O)O
• Canonical SMILES: CC(c1nn(c(c1Br)C(=O)O)C)C
• InChI: InChI=1S/C8H11BrN2O2/c1-4(2)6-5(9)7(8(12)13)11(3)10-6/h4H,1-3H3,(H,12,13)
• InChIKey: KAYGVAOJLCKAEQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215464
• PubChem CID: 60178538

理论计算性质

• Acid pKa: 3.186958
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1763673
• LogD (pH = 7.4): -1.3270289
• Log P: 2.1223347
• 摩尔折射率: 63.5108 cm^3
• 极化性: 19.718746 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true