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

• ChemBase ID: 507125
• Molecular Formular: C19H23FN4O2S
• Molecular Mass: 390.4749232
• Monoisotopic Mass: 390.15257522
• SMILES: n1(c(nnc1CCNC(=O)/C=C/c1cc(F)ccc1)SCC1OCCC1)C
• Canonical SMILES: O=C(/C=C/c1cccc(c1)F)NCCc1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C19H23FN4O2S/c1-24-17(22-23-19(24)27-13-16-6-3-11-26-16)9-10-21-18(25)8-7-14-4-2-5-15(20)12-14/h2,4-5,7-8,12,16H,3,6,9-11,13H2,1H3,(H,21,25)/b8-7+
• InChIKey: OUMSIFIHABJTPJ-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.640728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.346243
• LogD (pH = 7.4): 2.3462985
• Log P: 2.3462992
• Molar Refractivity: 107.392 cm^3
• Polarizability: 39.803165 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -6.41
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8