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

• ChemBase ID: 539633
• Molecular Formular: C25H28FN5O2S
• Molecular Mass: 481.5855232
• Monoisotopic Mass: 481.19477438
• SMILES: n1(c(nnc1CNC(=O)c1ccc(N2C(=O)CCC2)cc1)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2ccc(cc2)N2CCCC2=O)nnc1SCc1ccccc1F)C
• InChI: InChI=1S/C25H28FN5O2S/c1-17(2)15-31-22(28-29-25(31)34-16-19-6-3-4-7-21(19)26)14-27-24(33)18-9-11-20(12-10-18)30-13-5-8-23(30)32/h3-4,6-7,9-12,17H,5,8,13-16H2,1-2H3,(H,27,33)
• InChIKey: CXVCXAHYMCIDKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6754265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6388755
• LogD (pH = 7.4): 3.6389027
• Log P: 3.638903
• Molar Refractivity: 133.7692 cm^3
• Polarizability: 49.8361 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.29
• LOG S: -7.53
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8