5-carbamoyl-1-(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 254589
• 分子式: C11H10FN3O3
• 平均质量: 251.2138032
• 单一同位素质量: 251.07061942
• SMILES: N1(N=C(CC1C(=O)N)C(=O)O)c1ccc(cc1)F
• Canonical SMILES: NC(=O)C1CC(=NN1c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C11H10FN3O3/c12-6-1-3-7(4-2-6)15-9(10(13)16)5-8(14-15)11(17)18/h1-4,9H,5H2,(H2,13,16)(H,17,18)
• InChIKey: LHGQLTDUMDUDCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-carbamoyl-1-(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 5-carbamoyl-1-(4-fluorophenyl)-4,5-dihydropyrazole-3-carboxylic acid
• 别名: 5-(aminocarbonyl)-1-(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylic acid

登记号

• MDL号: MFCD09863317
• PubChem SID: 164310499
• PubChem CID: 42945005

理论计算性质

• Acid pKa: 3.46589
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.832799
• LogD (pH = 7.4): -2.1936142
• Log P: 1.1916953
• 摩尔折射率: 69.5415 cm^3
• 极化性: 22.248379 Å^3
• 极化表面积: 95.99 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

• 熔点: 219 - 221°C
• 疏水性(logP): 1.329

产品相关信息

• 纯度: 95%