5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 255642
• 分子式: C14H11F3N2O2
• 平均质量: 296.2445496
• 单一同位素质量: 296.07726226
• SMILES: c1(c(n(nc1)c1cc(C(F)(F)F)ccc1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H11F3N2O2/c15-14(16,17)9-2-1-3-10(6-9)19-12(8-4-5-8)11(7-18-19)13(20)21/h1-3,6-8H,4-5H2,(H,20,21)
• InChIKey: SDGJRHPZWDXGLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
• 别名: 5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid

登记号

• MDL号: MFCD10686681
• PubChem SID: 164311552
• PubChem CID: 25312279

理论计算性质

• Acid pKa: 3.4332418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.15512
• LogD (pH = 7.4): -0.17835751
• Log P: 3.2178264
• 摩尔折射率: 69.9927 cm^3
• 极化性: 25.627472 Å^3
• 极化表面积: 55.12 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

• 熔点: 172 - 174°C
• 疏水性(logP): 3.021

产品相关信息

• 纯度: 95%