1-(2-oxo-2-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 489346
• Molecular Formular: C19H19F3N4O2
• Molecular Mass: 392.3749696
• Monoisotopic Mass: 392.14601053
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CN1C(=O)CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F)CN1CCCC1=O
• InChI: InChI=1S/C19H19F3N4O2/c20-19(21,22)13-5-3-12(4-6-13)18-14-10-26(9-7-15(14)23-24-18)17(28)11-25-8-1-2-16(25)27/h3-6H,1-2,7-11H2,(H,23,24)
• InChIKey: NELFNFVBAUBWJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.062651
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.433137
• LogD (pH = 7.4): 1.4332278
• Log P: 1.4332291
• Molar Refractivity: 97.1902 cm^3
• Polarizability: 36.681797 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.02
• LOG S: -4.03
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3