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

• ChemBase编号: 17320
• 分子式: C11H12N2O3
• 平均质量: 220.22458
• 单一同位素质量: 220.08479225
• SMILES: c1(Cc2oc(cc2)C(=O)O)c(n[nH]c1C)C
• Canonical SMILES: OC(=O)c1ccc(o1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C11H12N2O3/c1-6-9(7(2)13-12-6)5-8-3-4-10(16-8)11(14)15/h3-4H,5H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: NPBZTOKSEXKKAG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06589836
• PubChem SID: 160980627
• PubChem CID: 3160219

理论计算性质

• Acid pKa: 2.9488094
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1447241
• LogD (pH = 7.4): -2.2716901
• Log P: 0.41845155
• 摩尔折射率: 58.9024 cm^3
• 极化性: 21.290749 Å^3
• 极化表面积: 79.12 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): 1.435

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%