N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 452692
• Molecular Formular: C20H18FN5O2
• Molecular Mass: 379.3876232
• Monoisotopic Mass: 379.14445306
• SMILES: N1(C(=O)CC(NC(=O)c2c(c3nc[nH]n3)cccc2)C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C20H18FN5O2/c21-14-7-5-13(6-8-14)10-26-11-15(9-18(26)27)24-20(28)17-4-2-1-3-16(17)19-22-12-23-25-19/h1-8,12,15H,9-11H2,(H,24,28)(H,22,23,25)
• InChIKey: LLAVTZYKXXBHMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-[1-(4-fluorobenzyl)-5-oxopyrrolidin-3-yl]-2-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.829017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.130283
• LogD (pH = 7.4): 2.114943
• Log P: 2.1305225
• Molar Refractivity: 113.2355 cm^3
• Polarizability: 38.33473 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.78
• LOG S: -2.63
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5