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

• ChemBase编号: 33776
• 分子式: C12H15N3O3
• 平均质量: 249.2658
• 单一同位素质量: 249.11134136
• SMILES: c1(c(noc1C)C(=O)O)Cn1nc(c(c1C)C)C
• Canonical SMILES: OC(=O)c1noc(c1Cn1nc(c(c1C)C)C)C
• InChI: InChI=1S/C12H15N3O3/c1-6-7(2)13-15(8(6)3)5-10-9(4)18-14-11(10)12(16)17/h5H2,1-4H3,(H,16,17)
• InChIKey: QVULFZMFIPACCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[(trimethyl-1H-pyrazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
• IUPAC传统名: 5-methyl-4-[(trimethylpyrazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
• 别名: 5-Methyl-4-[(3,4,5-trimethyl-1H-pyrazol-1-yl)-methyl]isoxazole-3-carboxylic acid

登记号

• MDL号: MFCD12026934
• PubChem SID: 160997083
• PubChem CID: 25219358

理论计算性质

• Acid pKa: 3.8159456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24633451
• LogD (pH = 7.4): -1.737283
• Log P: 1.0481781
• 摩尔折射率: 77.8323 cm^3
• 极化性: 23.96745 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