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

• ChemBase ID: 501379
• Molecular Formular: C21H23FN4OS
• Molecular Mass: 398.4969232
• Monoisotopic Mass: 398.1576606
• SMILES: n1(c(nnc1CCNC(=O)CC)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: CCC(=O)NCCc1nnc(n1c1ccc(cc1)F)SCc1ccccc1C
• InChI: InChI=1S/C21H23FN4OS/c1-3-20(27)23-13-12-19-24-25-21(26(19)18-10-8-17(22)9-11-18)28-14-16-7-5-4-6-15(16)2/h4-11H,3,12-14H2,1-2H3,(H,23,27)
• InChIKey: HFTLKHAGTGZEBN-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}propanamide
• IUPAC Traditional name: N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]ethyl}propanamide
• Synonyms: N-(2-{4-(4-fluorophenyl)-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.748991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.320548
• LogD (pH = 7.4): 4.320574
• Log P: 4.3205743
• Molar Refractivity: 122.9447 cm^3
• Polarizability: 42.86889 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: 2.53
• LOG S: -6.45
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7