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

• ChemBase ID: 791034
• Molecular Formular: C19H21FN4OS2
• Molecular Mass: 404.5246432
• Monoisotopic Mass: 404.11408153
• SMILES: n1(c(nnc1CNC(=O)c1sccc1)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2cccs2)nnc1SCc1ccccc1F)C
• InChI: InChI=1S/C19H21FN4OS2/c1-13(2)11-24-17(10-21-18(25)16-8-5-9-26-16)22-23-19(24)27-12-14-6-3-4-7-15(14)20/h3-9,13H,10-12H2,1-2H3,(H,21,25)
• InChIKey: UAUMJWPRZZWLMM-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]thiophene-2-carboxamide
• IUPAC Traditional name: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
• Synonyms: N-({5-[(2-fluorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.979916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2229776
• LogD (pH = 7.4): 4.2230043
• Log P: 4.223005
• Molar Refractivity: 109.7849 cm^3
• Polarizability: 40.6938 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -6.62
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7