methyl 2-hydroxy-5-[6-oxo-1-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]benzoate

• ChemBase ID: 600489
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c12c(C(c3cc(C(=O)OC)c(cc3)O)CC(=O)N2)cnn1C(CC)CC
• Canonical SMILES: CCC(n1ncc2c1NC(=O)CC2c1ccc(c(c1)C(=O)OC)O)CC
• InChI: InChI=1S/C19H23N3O4/c1-4-12(5-2)22-18-15(10-20-22)13(9-17(24)21-18)11-6-7-16(23)14(8-11)19(25)26-3/h6-8,10,12-13,23H,4-5,9H2,1-3H3,(H,21,24)
• InChIKey: JQBUGYQHMIXXKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-5-[6-oxo-1-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]benzoate
• IUPAC Traditional name: methyl 2-hydroxy-5-[6-oxo-1-(pentan-3-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl]benzoate
• Synonyms: methyl 5-[1-(1-ethylpropyl)-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-hydroxybenzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.684412
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6228561
• LogD (pH = 7.4): 3.620699
• Log P: 3.6229324
• Molar Refractivity: 109.2078 cm^3
• Polarizability: 36.90671 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.23
• LOG S: -3.99
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6