5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]-N-{2-[3-(trifluoromethyl)phenyl]ethyl}furan-2-carboxamide

• ChemBase ID: 777642
• Molecular Formular: C17H15F3N4O2S
• Molecular Mass: 396.3868096
• Monoisotopic Mass: 396.0867814
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCCc2cc(C(F)(F)F)ccc2)cc1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H15F3N4O2S/c18-17(19,20)12-3-1-2-11(8-12)6-7-21-15(25)14-5-4-13(26-14)9-27-16-22-10-23-24-16/h1-5,8,10H,6-7,9H2,(H,21,25)(H,22,23,24)
• InChIKey: VVSCSPWISPWZFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]-N-{2-[3-(trifluoromethyl)phenyl]ethyl}furan-2-carboxamide
• IUPAC Traditional name: 5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]-N-{2-[3-(trifluoromethyl)phenyl]ethyl}furan-2-carboxamide
• Synonyms: 5-[(4H-1,2,4-triazol-3-ylthio)methyl]-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.834154
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6167698
• LogD (pH = 7.4): 2.603046
• Log P: 2.617126
• Molar Refractivity: 97.8618 cm^3
• Polarizability: 34.965714 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -3.99
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 7