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

• ChemBase ID: 399898
• Molecular Formular: C24H26FN5O2
• Molecular Mass: 435.4939432
• Monoisotopic Mass: 435.20705332
• SMILES: n1(ncc(c1)CNC(=O)CC1N(Cc2c(F)cccc2)CCNC1=O)c1c(C)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C24H26FN5O2/c1-17-6-2-5-9-21(17)30-15-18(14-28-30)13-27-23(31)12-22-24(32)26-10-11-29(22)16-19-7-3-4-8-20(19)25/h2-9,14-15,22H,10-13,16H2,1H3,(H,26,32)(H,27,31)
• InChIKey: GBKMESXPFLGQCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.260995
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0648668
• LogD (pH = 7.4): 2.4402494
• Log P: 2.447935
• Molar Refractivity: 120.9153 cm^3
• Polarizability: 46.360092 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.52
• LOG S: -3.69
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7