5-(1H-pyrrol-1-yl)-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 124518
• 分子式: C15H10F3N3O3
• 平均质量: 337.2534096
• 单一同位素质量: 337.06742586
• SMILES: c1(c(cnn1c1ccc(OC(F)(F)F)cc1)C(=O)O)n1cccc1
• Canonical SMILES: OC(=O)c1cnn(c1n1cccc1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C15H10F3N3O3/c16-15(17,18)24-11-5-3-10(4-6-11)21-13(20-7-1-2-8-20)12(9-19-21)14(22)23/h1-9H,(H,22,23)
• InChIKey: PXIIFUNIAOAVPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-pyrrol-1-yl)-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 5-(pyrrol-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
• 别名: 5-(1H-pyrrol-1-yl)-1-(4-(trifluoromethoxy)phenyl)-1H-pyrazole-4-carboxylic acid

登记号

• PubChem SID: 162218871
• PubChem CID: 51043630

理论计算性质

• LogD (pH = 7.4): 0.1441936
• Log P: 3.4630203
• 摩尔折射率: 83.7519 cm^3
• 极化性: 28.953802 Å^3
• 极化表面积: 69.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.437105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5555822