3-(benzenesulfonyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide

• ChemBase ID: 516258
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: n12nc(cc1CNCC2)CNC(=O)CCS(=O)(=O)c1ccccc1
• Canonical SMILES: O=C(CCS(=O)(=O)c1ccccc1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H20N4O3S/c21-16(6-9-24(22,23)15-4-2-1-3-5-15)18-11-13-10-14-12-17-7-8-20(14)19-13/h1-5,10,17H,6-9,11-12H2,(H,18,21)
• InChIKey: HGWIIBORQXDOKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzenesulfonyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide
• IUPAC Traditional name: 3-(benzenesulfonyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide
• Synonyms: 3-(phenylsulfonyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.679749
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4568348
• LogD (pH = 7.4): -0.78850704
• Log P: -0.36189684
• Molar Refractivity: 101.6318 cm^3
• Polarizability: 35.71189 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.34
• LOG S: -1.91
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6