N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzamide

• ChemBase ID: 711085
• Molecular Formular: C23H17F4N5OS
• Molecular Mass: 487.4725928
• Monoisotopic Mass: 487.10899407
• SMILES: n1(c(nnc1CNC(=O)c1c(C(F)(F)F)cccc1)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CNC(=O)c2ccccc2C(F)(F)F)nnc1SCc1ccncc1
• InChI: InChI=1S/C23H17F4N5OS/c24-16-5-7-17(8-6-16)32-20(30-31-22(32)34-14-15-9-11-28-12-10-15)13-29-21(33)18-3-1-2-4-19(18)23(25,26)27/h1-12H,13-14H2,(H,29,33)
• InChIKey: WVDKDRHZXASNHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzamide
• Synonyms: N-({4-(4-fluorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.972652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2720604
• LogD (pH = 7.4): 4.3822956
• Log P: 4.383955
• Molar Refractivity: 133.0645 cm^3
• Polarizability: 45.155987 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.12
• LOG S: -8.03
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7