3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)benzene-1-sulfonamide

• ChemBase ID: 773322
• Molecular Formular: C15H16N6O2S
• Molecular Mass: 344.39154
• Monoisotopic Mass: 344.10554478
• SMILES: c1(c2n(c3cc(S(=O)(=O)N)ccc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: NS(=O)(=O)c1cccc(c1)n1ccnc1c1cc2n(n1)CCNC2
• InChI: InChI=1S/C15H16N6O2S/c16-24(22,23)13-3-1-2-11(8-13)20-6-5-18-15(20)14-9-12-10-17-4-7-21(12)19-14/h1-3,5-6,8-9,17H,4,7,10H2,(H2,16,22,23)
• InChIKey: ADWJXXXLXVWTTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)benzenesulfonamide
• Synonyms: 3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.229125
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8445512
• LogD (pH = 7.4): -0.0796048
• Log P: 0.48774672
• Molar Refractivity: 120.9538 cm^3
• Polarizability: 36.019035 Å^3
• Polar Surface Area: 107.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.58
• LOG S: -1.52
• Polar Surface Area: 107.83 Å^2
• Rotatable Bonds: 3