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

• ChemBase ID: 472439
• Molecular Formular: C28H27FN4O2S
• Molecular Mass: 502.6029832
• Monoisotopic Mass: 502.18387534
• SMILES: n1(c(nnc1CCNC(=O)/C=C/c1ccc(cc1)OC)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCCc1nnc(n1c1ccc(cc1)F)SCc1ccccc1C
• InChI: InChI=1S/C28H27FN4O2S/c1-20-5-3-4-6-22(20)19-36-28-32-31-26(33(28)24-12-10-23(29)11-13-24)17-18-30-27(34)16-9-21-7-14-25(35-2)15-8-21/h3-16H,17-19H2,1-2H3,(H,30,34)/b16-9+
• InChIKey: LKVMEJQPPIIXDI-CXUHLZMHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 5.8217993
• Molar Refractivity: 155.1972 cm^3
• Polarizability: 54.81031 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• Acid pKa: 14.78289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.8217726
• LogD (pH = 7.4): 5.821799

供应商提供(Chembridge)

• Log P: 4.81
• LOG S: -8.82
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9
• H Acceptors: 5
• H Donor: 1