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

• ChemBase ID: 604471
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCn2c(C1)cc(n2)CCC(=O)O)C
• InChI: InChI=1S/C16H20N4O4/c1-3-13-17-10(2)15(24-13)16(23)19-6-7-20-12(9-19)8-11(18-20)4-5-14(21)22/h8H,3-7,9H2,1-2H3,(H,21,22)
• InChIKey: PTAIUJVDMIMRHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.697555
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8620204
• LogD (pH = 7.4): -3.3637564
• Log P: -0.054856233
• Molar Refractivity: 96.0851 cm^3
• Polarizability: 31.893 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.83
• LOG S: -1.37
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 5