4-[2-(methylsulfanyl)ethyl]-3-phenyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 401566
• Molecular Formular: C15H17N3OS
• Molecular Mass: 287.37998
• Monoisotopic Mass: 287.10923318
• SMILES: c12c(n[nH]c1c1ccccc1)NC(=O)CC2CCSC
• Canonical SMILES: CSCCC1CC(=O)Nc2c1c([nH]n2)c1ccccc1
• InChI: InChI=1S/C15H17N3OS/c1-20-8-7-11-9-12(19)16-15-13(11)14(17-18-15)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H2,16,17,18,19)
• InChIKey: GKZYSTSXJSJDFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(methylsulfanyl)ethyl]-3-phenyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-[2-(methylsulfanyl)ethyl]-3-phenyl-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-[2-(methylthio)ethyl]-3-phenyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.330377
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9157608
• LogD (pH = 7.4): 2.9157255
• Log P: 2.9157746
• Molar Refractivity: 84.9584 cm^3
• Polarizability: 32.663433 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.71
• LOG S: -3.61
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4