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

• ChemBase ID: 478886
• Molecular Formular: C22H23F3N4O2S
• Molecular Mass: 464.5038296
• Monoisotopic Mass: 464.14938166
• SMILES: n1(c(nnc1CNC(=O)C(C)C)SCCOc1ccccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C(C)C)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCCOc1ccccc1
• InChI: InChI=1S/C22H23F3N4O2S/c1-15(2)20(30)26-14-19-27-28-21(32-12-11-31-18-9-4-3-5-10-18)29(19)17-8-6-7-16(13-17)22(23,24)25/h3-10,13,15H,11-12,14H2,1-2H3,(H,26,30)
• InChIKey: QFBQMMQCMFBQKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.703249
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6119275
• LogD (pH = 7.4): 4.6119227
• Log P: 4.6119423
• Molar Refractivity: 129.6295 cm^3
• Polarizability: 44.989487 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.5
• LOG S: -6.76
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8