2-oxo-1-phenyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase ID: 714112
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: C1(=O)N(CCC1C(=O)NCCc1nc(n[nH]1)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c27-20(17-12-14-26(21(17)28)16-9-5-2-6-10-16)22-13-11-18-23-19(25-24-18)15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H,22,27)(H,23,24,25)
• InChIKey: JZPKTUGNAIXRON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1-phenyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 2-oxo-1-phenyl-N-[2-(5-phenyl-2H-1,2,4-triazol-3-yl)ethyl]pyrrolidine-3-carboxamide
• Synonyms: 2-oxo-1-phenyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.770785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5913403
• LogD (pH = 7.4): 2.573993
• Log P: 2.5915833
• Molar Refractivity: 116.8544 cm^3
• Polarizability: 40.687157 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.8
• LOG S: -3.47
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6