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

• ChemBase ID: 494563
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1c(SC)cccc1)C2
• Canonical SMILES: CSc1ccccc1C(=O)N1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C17H19N3O3S/c1-24-15-5-3-2-4-14(15)17(23)19-8-9-20-13(11-19)10-12(18-20)6-7-16(21)22/h2-5,10H,6-9,11H2,1H3,(H,21,22)
• InChIKey: DQJIHEBREXWCAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7944567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.044130713
• LogD (pH = 7.4): -1.510646
• Log P: 1.7564976
• Molar Refractivity: 104.598 cm^3
• Polarizability: 35.311653 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.28
• LOG S: -3.27
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5