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

• ChemBase ID: 115505
• Molecular Formular: C14H14N4S
• Molecular Mass: 270.35276
• Monoisotopic Mass: 270.09391747
• SMILES: c12c(n(nc1)c1ccccc1)c(nnc2C(C)C)S
• Canonical SMILES: CC(c1nnc(c2c1cnn2c1ccccc1)S)C
• InChI: InChI=1S/C14H14N4S/c1-9(2)12-11-8-15-18(10-6-4-3-5-7-10)13(11)14(19)17-16-12/h3-9H,1-2H3,(H,17,19)
• InChIKey: FIRPQRHUZVIMQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986586
• PubChem SID: 162100083
• PubChem CID: 33677567

CALCULATED PROPERTIES

• Acid pKa: 7.890396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9282286
• LogD (pH = 7.4): 2.826477
• Log P: 2.9430568
• Molar Refractivity: 80.57 cm^3
• Polarizability: 31.69572 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.16553

Product Information

• Purity: 95+%