1-(2-methoxyphenyl)-4-(propan-2-yl)-1H-pyrazolo[3,4-d]pyridazine-7-thiol

• ChemBase ID: 115508
• Molecular Formular: C15H16N4OS
• Molecular Mass: 300.37874
• Monoisotopic Mass: 300.10448215
• SMILES: n1(c2c(cn1)c(nnc2S)C(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc2c1c(S)nnc2C(C)C
• InChI: InChI=1S/C15H16N4OS/c1-9(2)13-10-8-16-19(14(10)15(21)18-17-13)11-6-4-5-7-12(11)20-3/h4-9H,1-3H3,(H,18,21)
• InChIKey: MZUOVCZURXIAAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-4-(propan-2-yl)-1H-pyrazolo[3,4-d]pyridazine-7-thiol
• IUPAC Traditional name: 4-isopropyl-1-(2-methoxyphenyl)pyrazolo[3,4-d]pyridazine-7-thiol
• Synonyms: 4-isopropyl-1-(2-methoxyphenyl)-1H-pyrazolo[3,4-d]pyridazine-7-thiol

Database IDs

• MDL Number: MFCD11986588
• PubChem SID: 162100085
• PubChem CID: 33677579

CALCULATED PROPERTIES

• Acid pKa: 7.7827134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7707777
• LogD (pH = 7.4): 2.6414003
• Log P: 2.7853856
• Molar Refractivity: 87.0332 cm^3
• Polarizability: 34.190544 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.11953

Product Information

• Purity: 95+%