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

• ChemBase ID: 342423
• Molecular Formular: C22H23F3N4O4S
• Molecular Mass: 496.5026296
• Monoisotopic Mass: 496.1392109
• SMILES: n1(c(nnc1CNC(=O)c1oc(cc1)COC)SCC1OCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCC1CCCO1
• InChI: InChI=1S/C22H23F3N4O4S/c1-31-12-16-7-8-18(33-16)20(30)26-11-19-27-28-21(34-13-17-6-3-9-32-17)29(19)15-5-2-4-14(10-15)22(23,24)25/h2,4-5,7-8,10,17H,3,6,9,11-13H2,1H3,(H,26,30)
• InChIKey: JFJDKVHQSSHNAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 13.685519
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.853144
• LogD (pH = 7.4): 2.853158
• Log P: 2.8531582
• Molar Refractivity: 132.6366 cm^3
• Polarizability: 45.478706 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 8
• H Acceptors: 7
• H Donor: 1
• Log P: 1.95
• LOG S: -7.26