4-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazin-2-one

• ChemBase ID: 836286
• Molecular Formular: C15H17FN4O
• Molecular Mass: 288.3200832
• Monoisotopic Mass: 288.1386394
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1cn(nc1c1ccccc1F)C
• InChI: InChI=1S/C15H17FN4O/c1-19-8-11(9-20-7-6-17-14(21)10-20)15(18-19)12-4-2-3-5-13(12)16/h2-5,8H,6-7,9-10H2,1H3,(H,17,21)
• InChIKey: VCFCQXXTGYNZQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 4-{[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}piperazin-2-one
• Synonyms: 4-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5011215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87450975
• LogD (pH = 7.4): 1.2342628
• Log P: 1.2414721
• Molar Refractivity: 89.3192 cm^3
• Polarizability: 30.713537 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -1.32
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3