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

• ChemBase编号: 33778
• 分子式: C11H12ClN3O3
• 平均质量: 269.68428
• 单一同位素质量: 269.05671894
• SMILES: c1(c(noc1C)C(=O)O)Cn1nc(c(c1C)Cl)C
• Canonical SMILES: OC(=O)c1noc(c1Cn1nc(c(c1C)Cl)C)C
• InChI: InChI=1S/C11H12ClN3O3/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: FIJGRYPTHUDBCX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06805588
• PubChem SID: 160997085
• PubChem CID: 19623174

理论计算性质

• Acid pKa: 3.7083375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15377769
• LogD (pH = 7.4): -1.6466478
• Log P: 1.4517604
• 摩尔折射率: 77.5959 cm^3
• 极化性: 24.202946 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

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false