N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)-3,5-dimethoxybenzamide

• ChemBase ID: 314490
• Molecular Formular: C22H22ClFN4O3S
• Molecular Mass: 476.9514832
• Monoisotopic Mass: 476.10851748
• SMILES: n1(c(nnc1CCNC(=O)c1cc(cc(c1)OC)OC)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCCc1nnc(n1c1ccc(cc1)F)SCC(=C)Cl
• InChI: InChI=1S/C22H22ClFN4O3S/c1-14(23)13-32-22-27-26-20(28(22)17-6-4-16(24)5-7-17)8-9-25-21(29)15-10-18(30-2)12-19(11-15)31-3/h4-7,10-12H,1,8-9,13H2,2-3H3,(H,25,29)
• InChIKey: LVSFFWQORLTBCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)-3,5-dimethoxybenzamide
• IUPAC Traditional name: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}ethyl)-3,5-dimethoxybenzamide
• Synonyms: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}-3,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218021
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7330554
• LogD (pH = 7.4): 3.7330809
• Log P: 3.7330813
• Molar Refractivity: 136.2938 cm^3
• Polarizability: 47.574577 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.52
• LOG S: -7.33
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 8