5-[2-(benzenesulfonyl)ethyl]-2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine

• ChemBase ID: 419250
• Molecular Formular: C21H23N3O2S
• Molecular Mass: 381.49122
• Monoisotopic Mass: 381.15109799
• SMILES: n12c(cc(n1)Cc1ccccc1)CN(CCS(=O)(=O)c1ccccc1)CC2
• Canonical SMILES: O=S(=O)(c1ccccc1)CCN1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C21H23N3O2S/c25-27(26,21-9-5-2-6-10-21)14-13-23-11-12-24-20(17-23)16-19(22-24)15-18-7-3-1-4-8-18/h1-10,16H,11-15,17H2
• InChIKey: MYJGUWVWFCZOLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(benzenesulfonyl)ethyl]-2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine
• IUPAC Traditional name: 5-[2-(benzenesulfonyl)ethyl]-2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine
• Synonyms: 2-benzyl-5-[2-(phenylsulfonyl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.203537
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8151636
• LogD (pH = 7.4): 2.8504388
• Log P: 2.8509073
• Molar Refractivity: 118.322 cm^3
• Polarizability: 42.142326 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.62
• LOG S: -3.21
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6