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

• ChemBase ID: 837648
• Molecular Formular: C22H22F2N4O2S
• Molecular Mass: 444.4974864
• Monoisotopic Mass: 444.1431534
• SMILES: n1(c(nnc1SCCOc1ccc(F)cc1)C(NC(=O)/C=C/c1cc(F)ccc1)C)C
• Canonical SMILES: O=C(NC(c1nnc(n1C)SCCOc1ccc(cc1)F)C)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C22H22F2N4O2S/c1-15(25-20(29)11-6-16-4-3-5-18(24)14-16)21-26-27-22(28(21)2)31-13-12-30-19-9-7-17(23)8-10-19/h3-11,14-15H,12-13H2,1-2H3,(H,25,29)/b11-6+
• InChIKey: SQROSRJZQXGQIV-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.068468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0461864
• LogD (pH = 7.4): 4.0462117
• Log P: 4.046213
• Molar Refractivity: 119.7004 cm^3
• Polarizability: 44.261955 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.24
• LOG S: -7.66
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9