4-(benzyloxy)-1-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-1-one

• ChemBase ID: 734801
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c12c(n[nH]c2)CCN(C1)C(=O)CCCOCc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c[nH]n2)CCCOCc1ccccc1
• InChI: InChI=1S/C17H21N3O2/c21-17(20-9-8-16-15(12-20)11-18-19-16)7-4-10-22-13-14-5-2-1-3-6-14/h1-3,5-6,11H,4,7-10,12-13H2,(H,18,19)
• InChIKey: IXMUHSIMNBHXLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-1-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-1-one
• IUPAC Traditional name: 4-(benzyloxy)-1-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-1-one
• Synonyms: 5-[4-(benzyloxy)butanoyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.643763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.591404
• LogD (pH = 7.4): 1.5914575
• Log P: 1.5914583
• Molar Refractivity: 85.8115 cm^3
• Polarizability: 32.62534 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -3.07
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6