4-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid

• ChemBase编号: 33780
• 分子式: C11H12BrN3O3
• 平均质量: 314.13528
• 单一同位素质量: 313.00620326
• SMILES: c1(c(noc1C)C(=O)O)Cn1nc(c(c1C)Br)C
• Canonical SMILES: OC(=O)c1noc(c1Cn1nc(c(c1C)Br)C)C
• InChI: InChI=1S/C11H12BrN3O3/c1-5-9(12)6(2)15(13-5)4-8-7(3)18-14-10(8)11(16)17/h4H2,1-3H3,(H,16,17)
• InChIKey: WBKJPWVSEIDKLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid
• IUPAC传统名: 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid
• 别名: 4-[(4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-5-methylisoxazole-3-carboxylic acid

登记号

• MDL号: MFCD06805599
• PubChem SID: 160997087
• PubChem CID: 19623184

理论计算性质

• 摩尔折射率: 80.4139 cm^3
• 极化性: 25.231558 Å^3
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.721656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.010718364
• LogD (pH = 7.4): -1.48194
• Log P: 1.5684447

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false