5-oxo-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 683049
• Molecular Formular: C14H14N4O3
• Molecular Mass: 286.28596
• Monoisotopic Mass: 286.10659033
• SMILES: n1c(n[nH]c1CN1C(=O)CC(C1)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)Cc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C14H14N4O3/c19-12-6-10(14(20)21)7-18(12)8-11-15-13(17-16-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,20,21)(H,15,16,17)
• InChIKey: ASZFPRDEBJRNJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
• Synonyms: 5-oxo-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8296087
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6796274
• LogD (pH = 7.4): -2.3706114
• Log P: 0.99654853
• Molar Refractivity: 85.4527 cm^3
• Polarizability: 28.611092 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.07
• LOG S: -2.2
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4