methyl 4-({4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 862171
• Molecular Formular: C17H19FN4O3
• Molecular Mass: 346.3561632
• Monoisotopic Mass: 346.14411871
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H19FN4O3/c1-25-17(24)16-13(8-19-20-16)10-21-5-6-22(15(23)11-21)9-12-3-2-4-14(18)7-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,19,20)
• InChIKey: LYKAOTNMPBKMMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-({4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• Synonyms: methyl 4-{[4-(3-fluorobenzyl)-3-oxo-1-piperazinyl]methyl}-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.970376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1794719
• LogD (pH = 7.4): 1.2204745
• Log P: 1.2221968
• Molar Refractivity: 90.5016 cm^3
• Polarizability: 33.95641 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.51
• LOG S: -2.16
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6