5-(butane-1-sulfonyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 596913
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: c1(nn2c(c1)CN(S(=O)(=O)CCCC)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: CCCCS(=O)(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C17H22N4O3S/c1-2-3-11-25(23,24)20-9-10-21-15(13-20)12-16(19-21)17(22)18-14-7-5-4-6-8-14/h4-8,12H,2-3,9-11,13H2,1H3,(H,18,22)
• InChIKey: NANJBSPZYGZMCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(butane-1-sulfonyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-(butane-1-sulfonyl)-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-(butylsulfonyl)-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.543556
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7667348
• LogD (pH = 7.4): 1.7667323
• Log P: 1.7667353
• Molar Refractivity: 108.4437 cm^3
• Polarizability: 37.26117 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.55
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5