1-{5-[(4-methylphenyl)methanesulfonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine

• ChemBase ID: 723372
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: c1(nn2c(c1)CN(S(=O)(=O)Cc1ccc(cc1)C)CC2)C(=O)N1CCCC1
• Canonical SMILES: Cc1ccc(cc1)CS(=O)(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C19H24N4O3S/c1-15-4-6-16(7-5-15)14-27(25,26)22-10-11-23-17(13-22)12-18(20-23)19(24)21-8-2-3-9-21/h4-7,12H,2-3,8-11,13-14H2,1H3
• InChIKey: KPWJKCYDPBZZDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(4-methylphenyl)methanesulfonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine
• IUPAC Traditional name: 1-{5-[(4-methylphenyl)methanesulfonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine
• Synonyms: 5-[(4-methylbenzyl)sulfonyl]-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2926351
• LogD (pH = 7.4): 1.2926359
• Log P: 1.2926359
• Molar Refractivity: 115.1032 cm^3
• Polarizability: 39.954445 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.37
• LOG S: -3.2
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 3