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

• ChemBase ID: 759736
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(O)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2)C(O)C
• InChI: InChI=1S/C19H19N3O2/c1-12(23)19(24)22-10-9-17-16(11-22)18(21-20-17)15-8-4-6-13-5-2-3-7-14(13)15/h2-8,12,23H,9-11H2,1H3,(H,20,21)
• InChIKey: GGPZZEWSHHPRHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC Traditional name: 2-hydroxy-1-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• Synonyms: 1-[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.35704
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9509053
• LogD (pH = 7.4): 1.9509764
• Log P: 1.9509777
• Molar Refractivity: 93.2673 cm^3
• Polarizability: 37.775978 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.46
• LOG S: -3.64
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2