4-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]benzene-1-sulfonamide

• ChemBase ID: 684641
• Molecular Formular: C17H20N6O2S
• Molecular Mass: 372.4447
• Monoisotopic Mass: 372.13684491
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H20N6O2S/c18-26(24,25)15-3-1-13(2-4-15)5-8-22-9-7-20-17(22)16-11-14-12-19-6-10-23(14)21-16/h1-4,7,9,11,19H,5-6,8,10,12H2,(H2,18,24,25)
• InChIKey: UOBICVGMDKWHFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethyl]benzenesulfonamide
• Synonyms: 4-{2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]ethyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.392983
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5385725
• LogD (pH = 7.4): 0.27433488
• Log P: 0.84292257
• Molar Refractivity: 120.2245 cm^3
• Polarizability: 38.87108 Å^3
• Polar Surface Area: 107.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.31
• LOG S: -1.1
• Polar Surface Area: 107.83 Å^2
• Rotatable Bonds: 5