1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methoxyethan-1-one

• ChemBase ID: 467693
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)COC)c1cc2c(OCO2)cc1
• Canonical SMILES: COCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H17N3O4/c1-21-8-15(20)19-5-4-12-11(7-19)16(18-17-12)10-2-3-13-14(6-10)23-9-22-13/h2-3,6H,4-5,7-9H2,1H3,(H,17,18)
• InChIKey: SEUFSYUCHDWCOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methoxyethanone
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-(methoxyacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068887
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6590042
• LogD (pH = 7.4): 0.6590954
• Log P: 0.6590967
• Molar Refractivity: 82.8413 cm^3
• Polarizability: 32.776604 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.51
• LOG S: -2.12
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 2