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

• ChemBase编号: 33782
• 分子式: C11H12N4O5
• 平均质量: 280.23678
• 单一同位素质量: 280.0807695
• SMILES: c1(c(n(nc1C)Cc1c(noc1C)C(=O)O)C)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1noc(c1Cn1nc(c(c1C)[N+](=O)[O-])C)C
• InChI: InChI=1S/C11H12N4O5/c1-5-10(15(18)19)6(2)14(12-5)4-8-7(3)20-13-9(8)11(16)17/h4H2,1-3H3,(H,16,17)
• InChIKey: VJGBACPZKYXDKB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06805592
• PubChem SID: 160997089
• PubChem CID: 19616537

理论计算性质

• Acid pKa: 3.6813273
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8174217
• LogD (pH = 7.4): -2.3107054
• Log P: 0.8993113
• 摩尔折射率: 80.1158 cm^3
• 极化性: 24.285835 Å^3
• 极化表面积: 126.97 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