4-{3-cyclobutyl-6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-N-methylbenzene-1-sulfonamide

• ChemBase ID: 787771
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: c12c(n[nH]c1C1CCC1)NC(=O)CC2c1ccc(S(=O)(=O)NC)cc1
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)C1CC(=O)Nc2c1c([nH]n2)C1CCC1
• InChI: InChI=1S/C17H20N4O3S/c1-18-25(23,24)12-7-5-10(6-8-12)13-9-14(22)19-17-15(13)16(20-21-17)11-3-2-4-11/h5-8,11,13,18H,2-4,9H2,1H3,(H2,19,20,21,22)
• InChIKey: HGEDYAITGGLUPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-cyclobutyl-6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-{3-cyclobutyl-6-oxo-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}-N-methylbenzenesulfonamide
• Synonyms: 4-(3-cyclobutyl-6-oxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-4-yl)-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.158767
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7336514
• LogD (pH = 7.4): 1.7330171
• Log P: 1.7336895
• Molar Refractivity: 96.8291 cm^3
• Polarizability: 36.43997 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.79
• LOG S: -3.35
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 3