3-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-N,N-dimethylpropane-1-sulfonamide

• ChemBase ID: 359562
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: S(=O)(=O)(N(C)C)CCCN1Cc2n(nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: CN(S(=O)(=O)CCCN1CCn2c(C1)cc(n2)Cc1ccccc1)C
• InChI: InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)12-6-9-21-10-11-22-18(15-21)14-17(19-22)13-16-7-4-3-5-8-16/h3-5,7-8,14H,6,9-13,15H2,1-2H3
• InChIKey: XXJMANXUMWPICD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-N,N-dimethylpropane-1-sulfonamide
• IUPAC Traditional name: 3-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-N,N-dimethylpropane-1-sulfonamide
• Synonyms: 3-(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-N,N-dimethylpropane-1-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3634365
• LogD (pH = 7.4): 0.9910614
• Log P: 1.0094154
• Molar Refractivity: 111.6065 cm^3
• Polarizability: 39.249374 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.87
• LOG S: -2.43
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6