1-(2-methylpropyl)-5-oxo-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyrrolidine-3-carboxamide

• ChemBase ID: 356792
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: N1(C(=O)CC(C(=O)NCc2c3n(nc2)cccc3)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCc1cnn2c1cccc2)C
• InChI: InChI=1S/C17H22N4O2/c1-12(2)10-20-11-13(7-16(20)22)17(23)18-8-14-9-19-21-6-4-3-5-15(14)21/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,18,23)
• InChIKey: DFKNJAQCVIWTQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-5-oxo-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-(2-methylpropyl)-5-oxo-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyrrolidine-3-carboxamide
• Synonyms: 1-isobutyl-5-oxo-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.281145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9381085
• LogD (pH = 7.4): 0.93816495
• Log P: 0.93816566
• Molar Refractivity: 98.2361 cm^3
• Polarizability: 34.05054 Å^3
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.83
• LOG S: -2.2
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 5