1-[(4-ethylphenyl)methyl]-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 549185
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: N1(C(=O)CC(C(=O)NCc2ncn[nH]2)C1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1CC(CC1=O)C(=O)NCc1ncn[nH]1
• InChI: InChI=1S/C17H21N5O2/c1-2-12-3-5-13(6-4-12)9-22-10-14(7-16(22)23)17(24)18-8-15-19-11-20-21-15/h3-6,11,14H,2,7-10H2,1H3,(H,18,24)(H,19,20,21)
• InChIKey: RWUQRUSDQHAAHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-ethylphenyl)methyl]-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-[(4-ethylphenyl)methyl]-5-oxo-N-(2H-1,2,4-triazol-3-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: 1-(4-ethylbenzyl)-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.291056
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.53646487
• LogD (pH = 7.4): 0.48607466
• Log P: 0.5372193
• Molar Refractivity: 91.0153 cm^3
• Polarizability: 34.05297 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: 1.68
• LOG S: -2.34
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5