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

• ChemBase ID: 574985
• Molecular Formular: C23H19F3N4O3S
• Molecular Mass: 488.4821696
• Monoisotopic Mass: 488.11299615
• SMILES: n1(c(nnc1CNC(=O)c1occc1)SCc1cc(C(F)(F)F)ccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1CNC(=O)c1ccco1)SCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H19F3N4O3S/c1-32-18-8-3-7-17(12-18)30-20(13-27-21(31)19-9-4-10-33-19)28-29-22(30)34-14-15-5-2-6-16(11-15)23(24,25)26/h2-12H,13-14H2,1H3,(H,27,31)
• InChIKey: NGRJSPYVUXPFPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-methoxyphenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-{[4-(3-methoxyphenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide
• Synonyms: N-[(4-(3-methoxyphenyl)-5-{[3-(trifluoromethyl)benzyl]thio}-4H-1,2,4-triazol-3-yl)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Polarizability: 45.779633 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.836266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.361487
• LogD (pH = 7.4): 4.3615003
• Log P: 4.3615007
• Molar Refractivity: 133.8591 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 3.51
• LOG S: -7.75