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

• ChemBase ID: 639789
• Molecular Formular: C23H23F3N4O2S
• Molecular Mass: 476.5145296
• Monoisotopic Mass: 476.14938166
• SMILES: n1(c(nnc1CNC(=O)c1c(C(F)(F)F)cccc1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C23H23F3N4O2S/c24-23(25,26)19-11-5-4-10-18(19)21(31)27-13-20-28-29-22(33-15-17-9-6-12-32-17)30(20)14-16-7-2-1-3-8-16/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,27,31)
• InChIKey: WCDMODXHPOZDCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9883995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0636225
• LogD (pH = 7.4): 4.063648
• Log P: 4.0636487
• Molar Refractivity: 123.3168 cm^3
• Polarizability: 45.199715 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.81
• LOG S: -6.55
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8