4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one

• ChemBase ID: 456166
• Molecular Formular: C17H21FN4O
• Molecular Mass: 316.3732432
• Monoisotopic Mass: 316.16993953
• SMILES: N1(C(=O)CN(Cc2[nH]nc(c2)CC)CC1)Cc1ccc(F)cc1
• Canonical SMILES: CCc1n[nH]c(c1)CN1CCN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4O/c1-2-15-9-16(20-19-15)11-21-7-8-22(17(23)12-21)10-13-3-5-14(18)6-4-13/h3-6,9H,2,7-8,10-12H2,1H3,(H,19,20)
• InChIKey: JVFYRBSBASFOEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-[(5-ethyl-2H-pyrazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
• Synonyms: 4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-1-(4-fluorobenzyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.54642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6413358
• LogD (pH = 7.4): 1.7826428
• Log P: 1.7847767
• Molar Refractivity: 87.9442 cm^3
• Polarizability: 33.051685 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.73
• LOG S: -2.98
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5