3-(4-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-1,2-dihydropyrazin-2-one

• ChemBase ID: 446423
• Molecular Formular: C18H19FN6O
• Molecular Mass: 354.3814632
• Monoisotopic Mass: 354.16043748
• SMILES: n1(ncc(c1)CN1CCN(c2c(=O)[nH]ccn2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C18H19FN6O/c19-15-2-1-3-16(10-15)25-13-14(11-22-25)12-23-6-8-24(9-7-23)17-18(26)21-5-4-20-17/h1-5,10-11,13H,6-9,12H2,(H,21,26)
• InChIKey: SZYDAUILBDSYNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 3-(4-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}piperazin-1-yl)-1H-pyrazin-2-one
• Synonyms: 3-(4-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrazin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.462593
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3576666
• LogD (pH = 7.4): 1.0159183
• Log P: 1.165982
• Molar Refractivity: 96.7743 cm^3
• Polarizability: 36.549084 Å^3
• Polar Surface Area: 65.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.16
• LOG S: -3.23
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4