4-{[5-(2-fluorophenyl)furan-2-yl]methyl}-1-(1H-indazol-5-yl)piperazin-2-one

• ChemBase ID: 545551
• Molecular Formular: C22H19FN4O2
• Molecular Mass: 390.4102632
• Monoisotopic Mass: 390.14920409
• SMILES: N1(C(=O)CN(Cc2oc(c3c(F)cccc3)cc2)CC1)c1cc2c([nH]nc2)cc1
• Canonical SMILES: O=C1CN(CCN1c1ccc2c(c1)cn[nH]2)Cc1ccc(o1)c1ccccc1F
• InChI: InChI=1S/C22H19FN4O2/c23-19-4-2-1-3-18(19)21-8-6-17(29-21)13-26-9-10-27(22(28)14-26)16-5-7-20-15(11-16)12-24-25-20/h1-8,11-12H,9-10,13-14H2,(H,24,25)
• InChIKey: WOZBNZGEIFOQPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(2-fluorophenyl)furan-2-yl]methyl}-1-(1H-indazol-5-yl)piperazin-2-one
• IUPAC Traditional name: 4-{[5-(2-fluorophenyl)furan-2-yl]methyl}-1-(1H-indazol-5-yl)piperazin-2-one
• Synonyms: 4-{[5-(2-fluorophenyl)-2-furyl]methyl}-1-(1H-indazol-5-yl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.159298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.073558
• LogD (pH = 7.4): 2.59944
• Log P: 2.612706
• Molar Refractivity: 107.7456 cm^3
• Polarizability: 42.902126 Å^3
• Polar Surface Area: 65.37 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: 3.8
• LOG S: -5.29
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 4