3-[5-oxo-3-(pyrazin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-4-yl]propanoic acid

• ChemBase ID: 765388
• Molecular Formular: C9H9N5O3
• Molecular Mass: 235.19946
• Monoisotopic Mass: 235.07053917
• SMILES: n1(c(n[nH]c1=O)c1nccnc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(n[nH]c1=O)c1cnccn1
• InChI: InChI=1S/C9H9N5O3/c15-7(16)1-4-14-8(12-13-9(14)17)6-5-10-2-3-11-6/h2-3,5H,1,4H2,(H,13,17)(H,15,16)
• InChIKey: MBSAKWAZUJQLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-oxo-3-(pyrazin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-4-yl]propanoic acid
• IUPAC Traditional name: 3-[3-oxo-5-(pyrazin-2-yl)-2H-1,2,4-triazol-4-yl]propanoic acid
• Synonyms: 3-(5-oxo-3-pyrazin-2-yl-1,5-dihydro-4H-1,2,4-triazol-4-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3171062
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9831712
• LogD (pH = 7.4): -4.2406874
• Log P: -0.8165064
• Molar Refractivity: 54.831 cm^3
• Polarizability: 20.798386 Å^3
• Polar Surface Area: 107.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.67
• LOG S: -1.65
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 4