5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 697104
• Molecular Formular: C21H21FN4O2
• Molecular Mass: 380.4154432
• Monoisotopic Mass: 380.16485415
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1cc(=O)n([nH]1)c1ccccc1
• InChI: InChI=1S/C21H21FN4O2/c22-17-6-4-5-16(13-17)15-24-9-11-25(12-10-24)21(28)19-14-20(27)26(23-19)18-7-2-1-3-8-18/h1-8,13-14,23H,9-12,15H2
• InChIKey: DQLPBWSQYUIJRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-2-phenyl-1H-pyrazol-3-one
• Synonyms: 5-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.987884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.80131316
• LogD (pH = 7.4): 0.8392147
• Log P: 0.8612733
• Molar Refractivity: 116.1159 cm^3
• Polarizability: 39.527954 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.71
• LOG S: -3.43
• Polar Surface Area: 61.34 Å^2
• Rotatable Bonds: 4