4-[2-(methylsulfanyl)ethyl]-1-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 521077
• Molecular Formular: C15H18N4OS
• Molecular Mass: 302.39462
• Monoisotopic Mass: 302.12013222
• SMILES: c12c(cnn1Cc1cnccc1)C(CC(=O)N2)CCSC
• Canonical SMILES: CSCCC1CC(=O)Nc2c1cnn2Cc1cccnc1
• InChI: InChI=1S/C15H18N4OS/c1-21-6-4-12-7-14(20)18-15-13(12)9-17-19(15)10-11-3-2-5-16-8-11/h2-3,5,8-9,12H,4,6-7,10H2,1H3,(H,18,20)
• InChIKey: UZTSAIHYJWXZBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(methylsulfanyl)ethyl]-1-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-[2-(methylsulfanyl)ethyl]-1-(pyridin-3-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-[2-(methylthio)ethyl]-1-(pyridin-3-ylmethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.274469
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3344562
• LogD (pH = 7.4): 1.4717008
• Log P: 1.4738584
• Molar Refractivity: 96.5562 cm^3
• Polarizability: 32.172886 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.53
• LOG S: -0.56
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5