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

• ChemBase ID: 115506
• Molecular Formular: C16H18N4S
• Molecular Mass: 298.40592
• Monoisotopic Mass: 298.1252176
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)c(nnc2C(C)C)S
• Canonical SMILES: CC(c1nnc(c2c1cnn2c1ccc(c(c1)C)C)S)C
• InChI: InChI=1S/C16H18N4S/c1-9(2)14-13-8-17-20(15(13)16(21)19-18-14)12-6-5-10(3)11(4)7-12/h5-9H,1-4H3,(H,19,21)
• InChIKey: OQQVCBBDMDGQDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652898
• PubChem SID: 162100084
• PubChem CID: 33677571

CALCULATED PROPERTIES

• Acid pKa: 7.9963326
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9554348
• LogD (pH = 7.4): 3.8757877
• Log P: 3.9698997
• Molar Refractivity: 90.6524 cm^3
• Polarizability: 35.225876 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.79653

Product Information

• Purity: 95+%