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

• ChemBase ID: 657794
• Molecular Formular: C30H30FN5O2S
• Molecular Mass: 543.6549032
• Monoisotopic Mass: 543.21042445
• SMILES: n1(c(nnc1CCNC(=O)CN1C(=O)CC(C1)c1ccccc1)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CCNC(=O)CN2CC(CC2=O)c2ccccc2)nnc1SCc1ccccc1C
• InChI: InChI=1S/C30H30FN5O2S/c1-21-7-5-6-10-23(21)20-39-30-34-33-27(36(30)26-13-11-25(31)12-14-26)15-16-32-28(37)19-35-18-24(17-29(35)38)22-8-3-2-4-9-22/h2-14,24H,15-20H2,1H3,(H,32,37)
• InChIKey: PUZSJEWKMWPSGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.63912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4641848
• LogD (pH = 7.4): 4.4642105
• Log P: 4.464211
• Molar Refractivity: 163.4799 cm^3
• Polarizability: 58.46847 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.72
• LOG S: -7.72
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 10