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

• ChemBase ID: 384074
• Molecular Formular: C18H21FN6O2S
• Molecular Mass: 404.4617432
• Monoisotopic Mass: 404.14307316
• SMILES: n1(c(nnc1CNC(=O)c1nonc1C)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2nonc2C)nnc1SCc1ccccc1F)C
• InChI: InChI=1S/C18H21FN6O2S/c1-11(2)9-25-15(8-20-17(26)16-12(3)23-27-24-16)21-22-18(25)28-10-13-6-4-5-7-14(13)19/h4-7,11H,8-10H2,1-3H3,(H,20,26)
• InChIKey: UOQVZZMAPKHMFG-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-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC Traditional name: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• Synonyms: N-({5-[(2-fluorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.562758
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4161615
• LogD (pH = 7.4): 2.4161625
• Log P: 2.4161892
• Molar Refractivity: 107.4851 cm^3
• Polarizability: 38.99704 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.47
• LOG S: -5.3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 7