N-(1-{2-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylsulfanyl)acetamide

• ChemBase ID: 528866
• Molecular Formular: C23H22FN5O3S
• Molecular Mass: 467.5158832
• Monoisotopic Mass: 467.14273881
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)CSc2ccccc2)C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCNC(=O)C1c1ccc(cc1)F)CSc1ccccc1
• InChI: InChI=1S/C23H22FN5O3S/c24-17-8-6-16(7-9-17)22-23(32)25-10-11-29(22)21(31)14-28-13-18(12-26-28)27-20(30)15-33-19-4-2-1-3-5-19/h1-9,12-13,22H,10-11,14-15H2,(H,25,32)(H,27,30)
• InChIKey: HAQAUZSJVHTKCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylsulfanyl)acetamide
• IUPAC Traditional name: N-(1-{2-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}pyrazol-4-yl)-2-(phenylsulfanyl)acetamide
• Synonyms: N-(1-{2-[2-(4-fluorophenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylthio)acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 135.3388 cm^3
• Polarizability: 46.704468 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.520111
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5509728
• LogD (pH = 7.4): 1.5509589
• Log P: 1.5509903

供应商提供(Chembridge)

• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 3.04
• LOG S: -3.87