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

• ChemBase ID: 514546
• Molecular Formular: C23H25N5O2S
• Molecular Mass: 435.5419
• Monoisotopic Mass: 435.17289607
• SMILES: n1(c(nnc1CNC(=O)CN1C(=O)CC(C1)c1ccccc1)SC)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNC(=O)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C23H25N5O2S/c1-16-8-6-7-11-19(16)28-20(25-26-23(28)31-2)13-24-21(29)15-27-14-18(12-22(27)30)17-9-4-3-5-10-17/h3-11,18H,12-15H2,1-2H3,(H,24,29)
• InChIKey: NQYNWOXSEKDWLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.048729
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.463786
• LogD (pH = 7.4): 2.4638002
• Log P: 2.4638011
• Molar Refractivity: 133.9023 cm^3
• Polarizability: 47.379986 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -5.15
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6