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

• ChemBase ID: 512592
• Molecular Formular: C18H19FN4O2
• Molecular Mass: 342.3674632
• Monoisotopic Mass: 342.14920409
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CN1C(=O)CCC1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1F)CN1CCCC1=O
• InChI: InChI=1S/C18H19FN4O2/c19-14-5-2-1-4-12(14)18-13-10-23(9-7-15(13)20-21-18)17(25)11-22-8-3-6-16(22)24/h1-2,4-5H,3,6-11H2,(H,20,21)
• InChIKey: WPFXLLSOGMORHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.335521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6980491
• LogD (pH = 7.4): 0.69808155
• Log P: 0.6980825
• Molar Refractivity: 91.4329 cm^3
• Polarizability: 35.291916 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.24
• LOG S: -2.85
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3