5-{2-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase ID: 552264
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CC1NC(=O)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CCC(N1)CC(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C22H22N4O2/c27-20-9-8-15(23-20)12-21(28)26-11-10-19-18(13-26)22(25-24-19)17-7-3-5-14-4-1-2-6-16(14)17/h1-7,15H,8-13H2,(H,23,27)(H,24,25)
• InChIKey: LYWGJQLKDBRPLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-{2-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}pyrrolidin-2-one
• Synonyms: 5-{2-[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.825021
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6178886
• LogD (pH = 7.4): 1.61796
• Log P: 1.617961
• Molar Refractivity: 107.1396 cm^3
• Polarizability: 43.143204 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.08
• LOG S: -2.85
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3