4-{[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 688358
• Molecular Formular: C15H15FN4O3
• Molecular Mass: 318.3030032
• Monoisotopic Mass: 318.11281858
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C15H15FN4O3/c16-11-3-1-9(2-4-11)13-14(21)17-5-6-20(13)8-10-7-18-19-12(10)15(22)23/h1-4,7,13H,5-6,8H2,(H,17,21)(H,18,19)(H,22,23)
• InChIKey: GLPRKEQNNBHSDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7876995
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3308734
• LogD (pH = 7.4): -2.384185
• Log P: -0.77498764
• Molar Refractivity: 80.5811 cm^3
• Polarizability: 30.063356 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.89
• LOG S: -2.07
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 4