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

• ChemBase ID: 513627
• Molecular Formular: C17H17ClFN3O3
• Molecular Mass: 365.7865832
• Monoisotopic Mass: 365.09424732
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)Cc1c(cc(cc1)F)Cl)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H17ClFN3O3/c18-15-8-12(19)2-1-11(15)7-16(23)21-5-6-22-14(10-21)9-13(20-22)3-4-17(24)25/h1-2,8-9H,3-7,10H2,(H,24,25)
• InChIKey: HZAWNJZIFIHTIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8453493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19247362
• LogD (pH = 7.4): -1.3878896
• Log P: 1.8551925
• Molar Refractivity: 100.9117 cm^3
• Polarizability: 34.142185 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: 0.82
• LOG S: -2.57
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5