4-methyl-1-(2-methylpropyl)-1H-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 253340
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: S(=O)(=O)(Oc1nc2n(ncc2c(c1)C)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(Cn1ncc2c1nc(cc2C)OS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C18H21N3O3S/c1-12(2)11-21-18-16(10-19-21)14(4)9-17(20-18)24-25(22,23)15-7-5-13(3)6-8-15/h5-10,12H,11H2,1-4H3
• InChIKey: HRCJNECMGQKSRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-(2-methylpropyl)-1H-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 4-methyl-1-(2-methylpropyl)pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzenesulfonate
• Synonyms: 1-isobutyl-4-methyl-1H-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzenesulfonate

Database IDs

• MDL Number: MFCD09040455
• PubChem SID: 164309250
• PubChem CID: 16227764

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.65219
• LogD (pH = 7.4): 4.6522026
• Log P: 4.6522026
• Molar Refractivity: 108.1073 cm^3
• Polarizability: 38.297153 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.745

Product Information

• Purity: 95%