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

• ChemBase编号: 22563
• 分子式: C11H9BrN2O2
• 平均质量: 281.10536
• 单一同位素质量: 279.98473954
• SMILES: n1(nc(c(c1C)Br)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1nn(c(c1Br)C)c1ccccc1
• InChI: InChI=1S/C11H9BrN2O2/c1-7-9(12)10(11(15)16)13-14(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,15,16)
• InChIKey: UMWBEWBSHKYCJZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09787497
• PubChem SID: 160985870
• PubChem CID: 12565203

理论计算性质

• Acid pKa: 3.0646112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6670682
• LogD (pH = 7.4): -0.39564756
• Log P: 3.0708115
• 摩尔折射率: 64.0764 cm^3
• 极化性: 24.358128 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

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false