1-({5-phenylmethanesulfonyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2,5-dihydro-1H-pyrrole

• ChemBase ID: 368095
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CN2CC=CC2)CC1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(N1CCn2c(C1)cc(n2)CN1CC=CC1)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O2S/c23-25(24,15-16-6-2-1-3-7-16)21-10-11-22-18(14-21)12-17(19-22)13-20-8-4-5-9-20/h1-7,12H,8-11,13-15H2
• InChIKey: JACJSYPHYXTMOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-phenylmethanesulfonyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2,5-dihydro-1H-pyrrole
• IUPAC Traditional name: 1-({5-phenylmethanesulfonyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2,5-dihydropyrrole
• Synonyms: 5-(benzylsulfonyl)-2-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.14882724
• LogD (pH = 7.4): 0.9904653
• Log P: 1.0681337
• Molar Refractivity: 110.3913 cm^3
• Polarizability: 38.434643 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.99
• LOG S: -1.65
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4