2-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxo-N-(propan-2-yl)acetamide

• ChemBase ID: 375970
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c12c(n[nH]c2CCN(C(=O)C(=O)NC(C)C)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(NC(=O)C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2)C
• InChI: InChI=1S/C21H22N4O2/c1-13(2)22-20(26)21(27)25-11-10-18-17(12-25)19(24-23-18)16-9-5-7-14-6-3-4-8-15(14)16/h3-9,13H,10-12H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: YZEXOONXCRIRHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxo-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
• Synonyms: N-isopropyl-2-[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.06347
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3490999
• LogD (pH = 7.4): 2.3491704
• Log P: 2.349172
• Molar Refractivity: 104.7524 cm^3
• Polarizability: 42.03469 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: 2.44
• LOG S: -3.93
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3