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

• ChemBase ID: 569112
• Molecular Formular: C24H25FN4O3
• Molecular Mass: 436.4787032
• Monoisotopic Mass: 436.1910689
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C24H25FN4O3/c1-16-3-9-20(10-4-16)29-15-18(23(27-29)17-5-7-19(25)8-6-17)14-28-12-11-26-24(31)21(28)13-22(30)32-2/h3-10,15,21H,11-14H2,1-2H3,(H,26,31)
• InChIKey: PAINZIUKZRXZHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.598489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.92506
• LogD (pH = 7.4): 3.4715004
• Log P: 3.4856982
• Molar Refractivity: 119.1171 cm^3
• Polarizability: 47.26226 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.41
• LOG S: -4.27
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6