4-(2,1,3-benzothiadiazol-4-yl)-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase ID: 373090
• Molecular Formular: C14H12N6O2S
• Molecular Mass: 328.34908
• Monoisotopic Mass: 328.07424465
• SMILES: c12c(NC(=O)CC2c2c3nsnc3ccc2)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1cccc2c1nsn2
• InChI: InChI=1S/C14H12N6O2S/c1-15-14(22)12-10-7(5-9(21)16-13(10)18-17-12)6-3-2-4-8-11(6)20-23-19-8/h2-4,7H,5H2,1H3,(H,15,22)(H2,16,17,18,21)
• InChIKey: PGXLZJPZPKFDOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,1,3-benzothiadiazol-4-yl)-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC Traditional name: 4-(2,1,3-benzothiadiazol-4-yl)-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• Synonyms: 4-(2,1,3-benzothiadiazol-4-yl)-N-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.750327
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.93233776
• LogD (pH = 7.4): 0.77915365
• Log P: 0.93471265
• Molar Refractivity: 85.8557 cm^3
• Polarizability: 31.942352 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.65
• LOG S: -2.15
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 2