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

• ChemBase编号: 28570
• 分子式: C12H15N3O3
• 平均质量: 249.2658
• 单一同位素质量: 249.11134136
• SMILES: c1(c(Cc2c([nH]nc2C)C)c(on1)CC)C(=O)O
• Canonical SMILES: CCc1onc(c1Cc1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C12H15N3O3/c1-4-10-9(11(12(16)17)15-18-10)5-8-6(2)13-14-7(8)3/h4-5H2,1-3H3,(H,13,14)(H,16,17)
• InChIKey: YJEDAUMNUZMIPT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08685647
• PubChem SID: 160991877
• PubChem CID: 16481069

理论计算性质

• Acid pKa: 3.8701653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.019530613
• LogD (pH = 7.4): -1.4788043
• Log P: 1.2512138
• 摩尔折射率: 67.2237 cm^3
• 极化性: 24.042242 Å^3
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 4
• 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