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

• ChemBase ID: 584902
• Molecular Formular: C20H21FN4OS
• Molecular Mass: 384.4703432
• Monoisotopic Mass: 384.14201053
• SMILES: n1(c(nnc1CNC(=O)CCc1ccc(cc1)C)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C20H21FN4OS/c1-14-3-5-15(6-4-14)7-12-19(26)22-13-18-23-24-20(27-2)25(18)17-10-8-16(21)9-11-17/h3-6,8-11H,7,12-13H2,1-2H3,(H,22,26)
• InChIKey: JOIGEZPSMFUDID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-(4-methylphenyl)propanamide
• IUPAC Traditional name: N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-3-(4-methylphenyl)propanamide
• Synonyms: N-{[4-(4-fluorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-3-(4-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.859458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0412235
• LogD (pH = 7.4): 4.0412374
• Log P: 4.0412393
• Molar Refractivity: 118.2795 cm^3
• Polarizability: 41.027584 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -6.34
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6