3-{1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidin-2-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 794781
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: c1([nH]c(=O)[nH]n1)C1N(C(=O)CCc2nc(no2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1n[nH]c(=O)[nH]1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N6O3/c24-14(23-10-4-7-12(23)16-19-17(25)21-20-16)9-8-13-18-15(22-26-13)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H2,19,20,21,25)
• InChIKey: SPNZAAFZPZSBRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidin-2-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidin-2-yl}-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2-pyrrolidinyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.376325
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2286386
• LogD (pH = 7.4): 2.1873085
• Log P: 2.2291942
• Molar Refractivity: 102.9276 cm^3
• Polarizability: 35.181606 Å^3
• Polar Surface Area: 112.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.35
• LOG S: -3.39
• Polar Surface Area: 120.77 Å^2
• Rotatable Bonds: 5