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

• ChemBase编号: 283824
• 分子式: C10H13N3O3
• 平均质量: 223.22852
• 单一同位素质量: 223.09569129
• SMILES: c1(C2=NOC(C2)C(=O)O)c(nn(c1)CC)C
• Canonical SMILES: Cc1nn(cc1C1=NOC(C1)C(=O)O)CC
• InChI: InChI=1S/C10H13N3O3/c1-3-13-5-7(6(2)11-13)8-4-9(10(14)15)16-12-8/h5,9H,3-4H2,1-2H3,(H,14,15)
• InChIKey: LYRJXIFYUNHGKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• IUPAC传统名: 3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• 别名: 3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

登记号

• MDL号: MFCD06739306
• PubChem SID: 180669355
• PubChem CID: 3235716

理论计算性质

• Acid pKa: 3.6919246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6634945
• LogD (pH = 7.4): -2.949283
• Log P: -0.2781991
• 摩尔折射率: 66.9785 cm^3
• 极化性: 21.169151 Å^3
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.588

产品相关信息

• 纯度: 95%