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

• ChemBase ID: 660383
• Molecular Formular: C9H13N3OS
• Molecular Mass: 211.28402
• Monoisotopic Mass: 211.07793305
• SMILES: c12c(C(CC(=O)N1)CCSC)c[nH]n2
• Canonical SMILES: CSCCC1CC(=O)Nc2c1c[nH]n2
• InChI: InChI=1S/C9H13N3OS/c1-14-3-2-6-4-8(13)11-9-7(6)5-10-12-9/h5-6H,2-4H2,1H3,(H2,10,11,12,13)
• InChIKey: LXMQFCKQFTYDCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.52905
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3485334
• LogD (pH = 7.4): 1.3485173
• Log P: 1.3485482
• Molar Refractivity: 59.9447 cm^3
• Polarizability: 21.733154 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.61
• LOG S: -1.27
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3