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

• ChemBase ID: 348357
• Molecular Formular: C16H17ClFN3O2
• Molecular Mass: 337.7764832
• Monoisotopic Mass: 337.0993327
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1c(F)cccc1Cl)CC2
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCN(C2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C16H17ClFN3O2/c17-14-2-1-3-15(18)13(14)10-20-6-7-21-12(9-20)8-11(19-21)4-5-16(22)23/h1-3,8H,4-7,9-10H2,(H,22,23)
• InChIKey: VIUMWDFLLPHTKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6797256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08045725
• LogD (pH = 7.4): -0.61089844
• Log P: -0.078768656
• Molar Refractivity: 96.5312 cm^3
• Polarizability: 32.4701 Å^3
• Polar Surface Area: 58.36 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: 1.03
• LOG S: -4.61
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5