1-tert-butyl-4-(propan-2-yl)-1H,6H,7H-pyrazolo[3,4-d]pyridazin-7-one

• ChemBase ID: 115455
• Molecular Formular: C12H18N4O
• Molecular Mass: 234.29752
• Monoisotopic Mass: 234.14806122
• SMILES: c12c(n(nc2)C(C)(C)C)c(=O)[nH]nc1C(C)C
• Canonical SMILES: CC(c1n[nH]c(=O)c2c1cnn2C(C)(C)C)C
• InChI: InChI=1S/C12H18N4O/c1-7(2)9-8-6-13-16(12(3,4)5)10(8)11(17)15-14-9/h6-7H,1-5H3,(H,15,17)
• InChIKey: LVDANKIJRLFMIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-(propan-2-yl)-1H,6H,7H-pyrazolo[3,4-d]pyridazin-7-one
• IUPAC Traditional name: 1-tert-butyl-4-isopropyl-6H-pyrazolo[3,4-d]pyridazin-7-one
• Synonyms: 1-tert-butyl-4-isopropyl-1,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one

Database IDs

• MDL Number: MFCD11986545
• PubChem SID: 162100911
• PubChem CID: 33677366

CALCULATED PROPERTIES

• Acid pKa: 10.707954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4803747
• LogD (pH = 7.4): 1.4801878
• Log P: 1.4803771
• Molar Refractivity: 77.7842 cm^3
• Polarizability: 24.634466 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.03653

Product Information

• Purity: 95+%