1-{[5-(benzenesulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-3-ol

• ChemBase ID: 636648
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CN2CC(O)CCC2)CC1)c1ccccc1
• Canonical SMILES: OC1CCCN(C1)Cc1nn2c(c1)CN(CC2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H24N4O3S/c23-17-5-4-8-20(14-17)12-15-11-16-13-21(9-10-22(16)19-15)26(24,25)18-6-2-1-3-7-18/h1-3,6-7,11,17,23H,4-5,8-10,12-14H2
• InChIKey: LDGDDERZWYIIJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(benzenesulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: 1-{[5-(benzenesulfonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-3-ol
• Synonyms: 1-{[5-(phenylsulfonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.88576
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7934641
• LogD (pH = 7.4): 0.57728595
• Log P: 0.7257693
• Molar Refractivity: 110.9578 cm^3
• Polarizability: 39.28209 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.22
• LOG S: -1.12
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3