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

• ChemBase ID: 519309
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)Cc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H18N6O2S/c17-25(23,24)14-3-1-12(2-4-14)11-21-7-6-19-16(21)15-9-13-10-18-5-8-22(13)20-15/h1-4,6-7,9,18H,5,8,10-11H2,(H2,17,23,24)
• InChIKey: KVEMDJBKIVBYKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.3805485
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.820725
• LogD (pH = 7.4): -0.014186704
• Log P: 0.5542614
• Molar Refractivity: 115.4695 cm^3
• Polarizability: 37.10974 Å^3
• Polar Surface Area: 107.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.72
• LOG S: -0.65
• Polar Surface Area: 107.83 Å^2
• Rotatable Bonds: 4