5-{4-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 535111
• Molecular Formular: C18H17FN6O2
• Molecular Mass: 368.3649832
• Monoisotopic Mass: 368.13970203
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)N1CCN(c2cc(=O)[nH]nc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)N1CCN(CC1)c1cn[nH]c(=O)c1
• InChI: InChI=1S/C18H17FN6O2/c19-14-4-2-1-3-13(14)15-10-16(22-21-15)18(27)25-7-5-24(6-8-25)12-9-17(26)23-20-11-12/h1-4,9-11H,5-8H2,(H,21,22)(H,23,26)
• InChIKey: LAGYTRUYUSOJGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-{4-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]piperazin-1-yl}-2H-pyridazin-3-one
• Synonyms: 5-(4-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-1-piperazinyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.025624
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.70666736
• LogD (pH = 7.4): 0.6969194
• Log P: 0.7068014
• Molar Refractivity: 99.1924 cm^3
• Polarizability: 36.74196 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.25
• LOG S: -3.41
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 3