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

• ChemBase编号: 283716
• 分子式: C9H11N3O3
• 平均质量: 209.20194
• 单一同位素质量: 209.08004123
• SMILES: c1(C2=NOC(C2)C(=O)O)c(n(nc1)C)C
• Canonical SMILES: Cc1c(cnn1C)C1=NOC(C1)C(=O)O
• InChI: InChI=1S/C9H11N3O3/c1-5-6(4-10-12(5)2)7-3-8(9(13)14)15-11-7/h4,8H,3H2,1-2H3,(H,13,14)
• InChIKey: ZFOAJPLZKUVIFC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06805567
• PubChem SID: 180669247
• PubChem CID: 19623162

理论计算性质

• Acid pKa: 3.0102897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0416849
• LogD (pH = 7.4): -3.2585552
• Log P: -0.53223354
• 摩尔折射率: 62.7881 cm^3
• 极化性: 19.351427 Å^3
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.059

产品相关信息

• 纯度: 95%