4-bromo-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 120759
• 分子式: C10H11BrN4O2
• 平均质量: 299.12394
• 单一同位素质量: 298.00653761
• SMILES: c1(c2c(nn(c2C)C)C)c(c([nH]n1)C(=O)O)Br
• Canonical SMILES: Cc1nn(c(c1c1n[nH]c(c1Br)C(=O)O)C)C
• InChI: InChI=1S/C10H11BrN4O2/c1-4-6(5(2)15(3)14-4)8-7(11)9(10(16)17)13-12-8/h1-3H3,(H,12,13)(H,16,17)
• InChIKey: MUYNFZZIMWSLIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 4-bromo-5-(trimethylpyrazol-4-yl)-2H-pyrazole-3-carboxylic acid
• 别名: 4-bromo-1',3',5'-trimethyl-1H,1'H-[3,4'-bipyrazole]-5-carboxylic acid

登记号

• PubChem SID: 162215112
• PubChem CID: 56723841

理论计算性质

• Acid pKa: 3.4942513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6888736
• LogD (pH = 7.4): -1.9886204
• Log P: 1.0349975
• 摩尔折射率: 77.9107 cm^3
• 极化性: 25.455667 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true