3-{5-[2-(benzenesulfonyl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase ID: 787740
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: n12c(cc(n1)CCC(=O)O)CN(CCS(=O)(=O)c1ccccc1)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H21N3O4S/c21-17(22)7-6-14-12-15-13-19(8-9-20(15)18-14)10-11-25(23,24)16-4-2-1-3-5-16/h1-5,12H,6-11,13H2,(H,21,22)
• InChIKey: KPINOARAVOHYHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6840737
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9140782
• LogD (pH = 7.4): -2.4306328
• Log P: -0.13209075
• Molar Refractivity: 104.4934 cm^3
• Polarizability: 36.87188 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.25
• LOG S: -4.13
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 7