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

• ChemBase ID: 704409
• Molecular Formular: C23H22F4N4O2S
• Molecular Mass: 494.5049928
• Monoisotopic Mass: 494.13995984
• SMILES: n1(c(nnc1CCNC(=O)c1c(C(F)(F)F)cccc1)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1c(CCNC(=O)c2ccccc2C(F)(F)F)nnc1SCC1CCCO1
• InChI: InChI=1S/C23H22F4N4O2S/c24-18-9-3-4-10-19(18)31-20(29-30-22(31)34-14-15-6-5-13-33-15)11-12-28-21(32)16-7-1-2-8-17(16)23(25,26)27/h1-4,7-10,15H,5-6,11-14H2,(H,28,32)
• InChIKey: RNTRJPQWDJFDAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168829
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.376823
• LogD (pH = 7.4): 4.376848
• Log P: 4.3768487
• Molar Refractivity: 133.7169 cm^3
• Polarizability: 45.688686 Å^3
• Polar Surface Area: 69.04 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: 2.17
• LOG S: -8.1
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8