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

• ChemBase ID: 314075
• Molecular Formular: C25H29FN4O2S
• Molecular Mass: 468.5867632
• Monoisotopic Mass: 468.19952541
• SMILES: n1(c(nnc1CNC(=O)CCC(=O)c1ccc(cc1)F)SCCc1ccccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)CCC(=O)c2ccc(cc2)F)nnc1SCCc1ccccc1)C
• InChI: InChI=1S/C25H29FN4O2S/c1-18(2)17-30-23(28-29-25(30)33-15-14-19-6-4-3-5-7-19)16-27-24(32)13-12-22(31)20-8-10-21(26)11-9-20/h3-11,18H,12-17H2,1-2H3,(H,27,32)
• InChIKey: RANIGVZKVBFNHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7303295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3236833
• LogD (pH = 7.4): 4.32371
• Log P: 4.323712
• Molar Refractivity: 131.6899 cm^3
• Polarizability: 49.545094 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.65
• LOG S: -6.96
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 11