N-[(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase ID: 864302
• Molecular Formular: C23H24FN5O2S
• Molecular Mass: 453.5323632
• Monoisotopic Mass: 453.16347425
• SMILES: n1(c(nnc1CNC(=O)CN1C(=O)CC(C1)c1ccccc1)SCc1ccc(F)cc1)C
• Canonical SMILES: O=C(CN1CC(CC1=O)c1ccccc1)NCc1nnc(n1C)SCc1ccc(cc1)F
• InChI: InChI=1S/C23H24FN5O2S/c1-28-20(26-27-23(28)32-15-16-7-9-19(24)10-8-16)12-25-21(30)14-29-13-18(11-22(29)31)17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3,(H,25,30)
• InChIKey: SKADUQBGEVWKDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• Synonyms: N-({5-[(4-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.0558164
• Log P: 2.0558186
• Molar Refractivity: 123.6424 cm^3
• Polarizability: 46.3909 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.772581
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0557895

供应商提供(Chembridge)

• Log P: 1.4
• LOG S: -5.66
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1