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

• ChemBase编号: 30996
• 分子式: C11H13N3O3
• 平均质量: 235.23922
• 单一同位素质量: 235.09569129
• SMILES: c1(c(noc1C)C(=O)O)Cn1nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)Cc1c(C)onc1C(=O)O)C
• InChI: InChI=1S/C11H13N3O3/c1-6-4-7(2)14(12-6)5-9-8(3)17-13-10(9)11(15)16/h4H,5H2,1-3H3,(H,15,16)
• InChIKey: PUKLVRTZTBLAMZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 957514-12-4
• MDL号: MFCD06804308
• PubChem SID: 160994303
• PubChem CID: 6484324

理论计算性质

• Acid pKa: 3.8302972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76004624
• LogD (pH = 7.4): -2.2507043
• Log P: 0.50190943
• 摩尔折射率: 72.7911 cm^3
• 极化性: 22.217949 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