ethyl 1,3,4-trimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 82345
• Molecular Formular: C13H20N3O3PS
• Molecular Mass: 329.354961
• Monoisotopic Mass: 329.09629915
• SMILES: n1(c2c(c(cc(n2)OP(=S)(OCC)OCC)C)c(n1)C)C
• Canonical SMILES: CCOP(=S)(Oc1cc(C)c2c(n1)n(C)nc2C)OCC
• InChI: InChI=1S/C13H20N3O3PS/c1-6-17-20(21,18-7-2)19-11-8-9(3)12-10(4)15-16(5)13(12)14-11/h8H,6-7H2,1-5H3
• InChIKey: OBZDSDZDUHLODP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,3,4-trimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: ethyl 1,3,4-trimethylpyrazolo[3,4-b]pyridin-6-yl ethoxy(sulfanylidene)phosphonite
• Synonyms: O,O-diethyl O-(1,3,4-trimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl) phosphothioate

Database IDs

• MDL Number: MFCD00122936
• PubChem SID: 162069464
• PubChem CID: 600970

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2107565
• LogD (pH = 7.4): 3.210996
• Log P: 3.210999
• Molar Refractivity: 98.3375 cm^3
• Polarizability: 34.49551 Å^3
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true