N-(2-methanesulfonylethyl)-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 512752
• Molecular Formular: C13H22N4O3S
• Molecular Mass: 314.40378
• Monoisotopic Mass: 314.14126158
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)NCCS(=O)(=O)C
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)NCCS(=O)(=O)C)C
• InChI: InChI=1S/C13H22N4O3S/c1-10(2)16-5-6-17-11(9-16)8-12(15-17)13(18)14-4-7-21(3,19)20/h8,10H,4-7,9H2,1-3H3,(H,14,18)
• InChIKey: JPTNKJYFFLQNIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methanesulfonylethyl)-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-(2-methanesulfonylethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-isopropyl-N-[2-(methylsulfonyl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.046084
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.101688
• LogD (pH = 7.4): -0.99728656
• Log P: -0.995779
• Molar Refractivity: 92.2505 cm^3
• Polarizability: 31.51568 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: 5
• H Donor: 1
• Log P: -0.69
• LOG S: -2.21
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5