(2E)-3-(4-methoxyphenyl)-N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)prop-2-enamide

• ChemBase ID: 361905
• Molecular Formular: C25H25F3N4O3S
• Molecular Mass: 518.5512096
• Monoisotopic Mass: 518.15994634
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1ccc(cc1)OC)SCC1OCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCC1CCCO1
• InChI: InChI=1S/C25H25F3N4O3S/c1-34-20-10-7-17(8-11-20)9-12-23(33)29-15-22-30-31-24(36-16-21-6-3-13-35-21)32(22)19-5-2-4-18(14-19)25(26,27)28/h2,4-5,7-12,14,21H,3,6,13,15-16H2,1H3,(H,29,33)/b12-9+
• InChIKey: RTDNUHPEJHNEQI-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methoxyphenyl)-N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)prop-2-enamide
• IUPAC Traditional name: (2E)-3-(4-methoxyphenyl)-N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)prop-2-enamide
• Synonyms: (2E)-3-(4-methoxyphenyl)-N-({5-[(tetrahydro-2-furanylmethyl)thio]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.818228
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3447056
• LogD (pH = 7.4): 4.34472
• Log P: 4.34472
• Molar Refractivity: 145.01 cm^3
• Polarizability: 50.31563 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.66
• LOG S: -8.21
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 8