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

• ChemBase ID: 419545
• Molecular Formular: C22H22FN5O2S
• Molecular Mass: 439.5057832
• Monoisotopic Mass: 439.14782419
• SMILES: n1(c(nnc1CNC(=O)CN1C(=O)CC(C1)c1ccccc1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C22H22FN5O2S/c1-31-22-26-25-19(28(22)18-9-7-17(23)8-10-18)12-24-20(29)14-27-13-16(11-21(27)30)15-5-3-2-4-6-15/h2-10,16H,11-14H2,1H3,(H,24,29)
• InChIKey: WYQSWSNYZFQHOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.36175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0930665
• LogD (pH = 7.4): 2.0930774
• Log P: 2.0930817
• Molar Refractivity: 129.0775 cm^3
• Polarizability: 45.29205 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -5.21
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6