N-tert-butyl-2-{pyrazolo[1,5-a]pyrimidin-3-yl}benzene-1-sulfonamide

• ChemBase ID: 661858
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: S(=O)(=O)(c1c(c2c3n(nc2)cccn3)cccc1)NC(C)(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccccc1c1cnn2c1nccc2)(C)C
• InChI: InChI=1S/C16H18N4O2S/c1-16(2,3)19-23(21,22)14-8-5-4-7-12(14)13-11-18-20-10-6-9-17-15(13)20/h4-11,19H,1-3H3
• InChIKey: RJRMFTCWCXKQDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-{pyrazolo[1,5-a]pyrimidin-3-yl}benzene-1-sulfonamide
• IUPAC Traditional name: N-tert-butyl-2-{pyrazolo[1,5-a]pyrimidin-3-yl}benzenesulfonamide
• Synonyms: N-(tert-butyl)-2-pyrazolo[1,5-a]pyrimidin-3-ylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.776389
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1838312
• LogD (pH = 7.4): 2.1822507
• Log P: 2.1838644
• Molar Refractivity: 99.77 cm^3
• Polarizability: 35.982048 Å^3
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -2.71
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 3