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

• ChemBase ID: 652573
• Molecular Formular: C15H16ClN3O4S
• Molecular Mass: 369.82324
• Monoisotopic Mass: 369.05500469
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CCC(=O)O)CC1)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H16ClN3O4S/c16-11-1-4-14(5-2-11)24(22,23)18-7-8-19-13(10-18)9-12(17-19)3-6-15(20)21/h1-2,4-5,9H,3,6-8,10H2,(H,20,21)
• InChIKey: QDVMNRKIRVWPLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4168031
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.59391576
• LogD (pH = 7.4): -1.9135995
• Log P: 1.3387812
• Molar Refractivity: 99.7234 cm^3
• Polarizability: 34.851334 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.55
• LOG S: -2.83
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4