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

• ChemBase ID: 631673
• Molecular Formular: C16H25N3OS
• Molecular Mass: 307.4542
• Monoisotopic Mass: 307.17183344
• SMILES: c12c(cnn1CC1CCCCC1)C(CC(=O)N2)CCSC
• Canonical SMILES: CSCCC1CC(=O)Nc2c1cnn2CC1CCCCC1
• InChI: InChI=1S/C16H25N3OS/c1-21-8-7-13-9-15(20)18-16-14(13)10-17-19(16)11-12-5-3-2-4-6-12/h10,12-13H,2-9,11H2,1H3,(H,18,20)
• InChIKey: GBOOUVIDHBUGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.307093
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.081286
• LogD (pH = 7.4): 3.0813398
• Log P: 3.081341
• Molar Refractivity: 99.8455 cm^3
• Polarizability: 33.795223 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.9
• LOG S: -3.92
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5