4-(6-chloro-2H-1,3-benzodioxol-5-yl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 429292
• Molecular Formular: C14H12ClN3O3
• Molecular Mass: 305.71638
• Monoisotopic Mass: 305.05671894
• SMILES: c12c(NC(=O)CC1c1c(cc3c(c1)OCO3)Cl)n(nc2)C
• Canonical SMILES: O=C1CC(c2cc3OCOc3cc2Cl)c2c(N1)n(C)nc2
• InChI: InChI=1S/C14H12ClN3O3/c1-18-14-9(5-16-18)7(3-13(19)17-14)8-2-11-12(4-10(8)15)21-6-20-11/h2,4-5,7H,3,6H2,1H3,(H,17,19)
• InChIKey: SQPLHKRDLHJUTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-chloro-2H-1,3-benzodioxol-5-yl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-(6-chloro-2H-1,3-benzodioxol-5-yl)-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-(6-chloro-1,3-benzodioxol-5-yl)-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.287099
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6818159
• LogD (pH = 7.4): 1.6818699
• Log P: 1.6818712
• Molar Refractivity: 87.5579 cm^3
• Polarizability: 28.919394 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -2.71
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 1