2-benzyl-N-(1,1-dioxo-1λ6-thiolan-3-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 392633
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S1(=O)(=O)CC(NC(=O)N2Cc3n(nc(c3)Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)Cc1ccccc1)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H22N4O3S/c23-18(19-15-6-9-26(24,25)13-15)21-7-8-22-17(12-21)11-16(20-22)10-14-4-2-1-3-5-14/h1-5,11,15H,6-10,12-13H2,(H,19,23)
• InChIKey: UFJZPVGYKVBAGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: 2-benzyl-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: 2-benzyl-N-(1,1-dioxidotetrahydro-3-thienyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454877
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.04648499
• LogD (pH = 7.4): -0.046206295
• Log P: -0.046202708
• Molar Refractivity: 109.1216 cm^3
• Polarizability: 38.320786 Å^3
• Polar Surface Area: 84.3 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: 0.21
• LOG S: -3.42
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3