5-{[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-1,2-oxazole-3-carboxylic acid

• ChemBase编号: 283114
• 分子式: C9H6F3N3O3
• 平均质量: 261.1574496
• 单一同位素质量: 261.03612573
• SMILES: c1(nn(cc1)Cc1cc(no1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1noc(c1)Cn1ccc(n1)C(F)(F)F
• InChI: InChI=1S/C9H6F3N3O3/c10-9(11,12)7-1-2-15(13-7)4-5-3-6(8(16)17)14-18-5/h1-3H,4H2,(H,16,17)
• InChIKey: VJRBFUWDCQQTBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-1,2-oxazole-3-carboxylic acid
• IUPAC传统名: 5-{[3-(trifluoromethyl)pyrazol-1-yl]methyl}-1,2-oxazole-3-carboxylic acid
• 别名: 5-{[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-1,2-oxazole-3-carboxylic acid

登记号

• MDL号: MFCD13481199
• PubChem SID: 180668645
• PubChem CID: 54595620

理论计算性质

• Acid pKa: 3.9091258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12031549
• LogD (pH = 7.4): -1.491617
• Log P: 1.7172575
• 摩尔折射率: 63.3794 cm^3
• 极化性: 18.538279 Å^3
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.465

产品相关信息

• 纯度: 95%