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

• ChemBase ID: 253352
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: c12n(ncc1c(cc(n2)OS(=O)(=O)c1ccc(cc1)C)C)C(C1CC1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1cc(C)c2c(n1)n(nc2)C(C1CC1)C
• InChI: InChI=1S/C19H21N3O3S/c1-12-4-8-16(9-5-12)26(23,24)25-18-10-13(2)17-11-20-22(19(17)21-18)14(3)15-6-7-15/h4-5,8-11,14-15H,6-7H2,1-3H3
• InChIKey: SAJHJTIVNJWMTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040464
• PubChem SID: 164309262
• PubChem CID: 16227774

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.60504
• LogD (pH = 7.4): 4.6050515
• Log P: 4.605052
• Molar Refractivity: 110.7239 cm^3
• Polarizability: 39.411564 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.57

Product Information

• Purity: 95%