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

• ChemBase ID: 755449
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCO)c1c2c(ccc1)cccc2
• Canonical SMILES: OCCC(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C19H19N3O2/c23-11-9-18(24)22-10-8-17-16(12-22)19(21-20-17)15-7-3-5-13-4-1-2-6-14(13)15/h1-7,23H,8-12H2,(H,20,21)
• InChIKey: RONSWLYRZDNBDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.978589
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6191539
• LogD (pH = 7.4): 1.6192251
• Log P: 1.6192262
• Molar Refractivity: 93.4728 cm^3
• Polarizability: 37.775978 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 2.22
• LOG S: -3.44