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

• ChemBase ID: 761352
• Molecular Formular: C14H14ClN3O3S
• Molecular Mass: 339.79726
• Monoisotopic Mass: 339.04444
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1sc(cc1)Cl)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C14H14ClN3O3S/c15-12-3-2-11(22-12)14(21)17-5-6-18-10(8-17)7-9(16-18)1-4-13(19)20/h2-3,7H,1,4-6,8H2,(H,19,20)
• InChIKey: GCGAKKSDACJNKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7214973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.027520902
• LogD (pH = 7.4): -1.4878567
• Log P: 1.8112025
• Molar Refractivity: 92.6937 cm^3
• Polarizability: 31.178804 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.76
• LOG S: -2.33
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4