4-bromo-1-methyl-3-propyl-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 120833
• 分子式: C8H11BrN2O2
• 平均质量: 247.08914
• 单一同位素质量: 246.0003896
• SMILES: c1(n(nc(c1Br)CCC)C)C(=O)O
• Canonical SMILES: CCCc1nn(c(c1Br)C(=O)O)C
• InChI: InChI=1S/C8H11BrN2O2/c1-3-4-5-6(9)7(8(12)13)11(2)10-5/h3-4H2,1-2H3,(H,12,13)
• InChIKey: KMTFOQPBLCPPTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-1-methyl-3-propyl-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 4-bromo-2-methyl-5-propylpyrazole-3-carboxylic acid
• 别名: 4-bromo-1-methyl-3-propyl-1H-pyrazole-5-carboxylic acid

登记号

• PubChem SID: 162215186
• PubChem CID: 11507037

理论计算性质

• Acid pKa: 3.1894124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2743245
• LogD (pH = 7.4): -1.4253621
• Log P: 2.0239172
• 摩尔折射率: 63.5373 cm^3
• 极化性: 19.718996 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