methyl 3-{1-benzyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}benzoate

• ChemBase ID: 553924
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: c12c(C(c3cc(C(=O)OC)ccc3)CC(=O)N2)cnn1Cc1ccccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C1CC(=O)Nc2c1cnn2Cc1ccccc1
• InChI: InChI=1S/C21H19N3O3/c1-27-21(26)16-9-5-8-15(10-16)17-11-19(25)23-20-18(17)12-22-24(20)13-14-6-3-2-4-7-14/h2-10,12,17H,11,13H2,1H3,(H,23,25)
• InChIKey: BTWGYVPIUZXGNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{1-benzyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}benzoate
• IUPAC Traditional name: methyl 3-{1-benzyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}benzoate
• Synonyms: methyl 3-(1-benzyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.228968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1824963
• LogD (pH = 7.4): 3.1825418
• Log P: 3.182543
• Molar Refractivity: 113.6241 cm^3
• Polarizability: 38.494675 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -4.49
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5