methyl 4-[2-(methylsulfanyl)ethyl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate

• ChemBase ID: 579883
• Molecular Formular: C11H15N3O3S
• Molecular Mass: 269.3201
• Monoisotopic Mass: 269.08341236
• SMILES: c12c(NC(=O)CC2CCSC)[nH]nc1C(=O)OC
• Canonical SMILES: CSCCC1CC(=O)Nc2c1c(n[nH]2)C(=O)OC
• InChI: InChI=1S/C11H15N3O3S/c1-17-11(16)9-8-6(3-4-18-2)5-7(15)12-10(8)14-13-9/h6H,3-5H2,1-2H3,(H2,12,13,14,15)
• InChIKey: VAZNYAUFEAEPEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-(methylsulfanyl)ethyl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 4-[2-(methylsulfanyl)ethyl]-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• Synonyms: methyl 4-[2-(methylthio)ethyl]-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.029153
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0314578
• LogD (pH = 7.4): 0.94357073
• Log P: 1.0327089
• Molar Refractivity: 70.5378 cm^3
• Polarizability: 26.233646 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.87
• LOG S: -1.91
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 5