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

• ChemBase编号: 124674
• 分子式: C11H9BrN2O2
• 平均质量: 281.10536
• 单一同位素质量: 279.98473954
• SMILES: c1(c(c(nn1C)c1ccccc1)Br)C(=O)O
• Canonical SMILES: OC(=O)c1n(C)nc(c1Br)c1ccccc1
• InChI: InChI=1S/C11H9BrN2O2/c1-14-10(11(15)16)8(12)9(13-14)7-5-3-2-4-6-7/h2-6H,1H3,(H,15,16)
• InChIKey: LWRWMYDGSVQEHK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162219027
• PubChem CID: 51052053

理论计算性质

• Acid pKa: 3.172163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47500464
• LogD (pH = 7.4): -0.67006814
• Log P: 2.7805183
• 摩尔折射率: 74.4821 cm^3
• 极化性: 24.983885 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