3-(3-fluorophenyl)-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazin-2-one

• ChemBase ID: 643688
• Molecular Formular: C17H19FN4O2
• Molecular Mass: 330.3567632
• Monoisotopic Mass: 330.14920409
• SMILES: N1(C(C(=O)NCC1)c1cc(F)ccc1)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H19FN4O2/c18-14-5-2-4-13(9-14)16-17(24)19-7-8-22(16)15(23)6-1-3-12-10-20-21-11-12/h2,4-5,9-11,16H,1,3,6-8H2,(H,19,24)(H,20,21)
• InChIKey: QICSEXDVQLPJRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazin-2-one
• IUPAC Traditional name: 3-(3-fluorophenyl)-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazin-2-one
• Synonyms: 3-(3-fluorophenyl)-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.067814
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2469044
• LogD (pH = 7.4): 1.2470455
• Log P: 1.2470481
• Molar Refractivity: 87.2794 cm^3
• Polarizability: 32.862957 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.22
• LOG S: -3.11
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5