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

• ChemBase ID: 654268
• Molecular Formular: C23H24ClFN4O2S
• Molecular Mass: 474.9786632
• Monoisotopic Mass: 474.12925293
• SMILES: n1(c(nnc1CCNC(=O)CCc1c(OC)cccc1)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: COc1ccccc1CCC(=O)NCCc1nnc(n1c1ccc(cc1)F)SCC(=C)Cl
• InChI: InChI=1S/C23H24ClFN4O2S/c1-16(24)15-32-23-28-27-21(29(23)19-10-8-18(25)9-11-19)13-14-26-22(30)12-7-17-5-3-4-6-20(17)31-2/h3-6,8-11H,1,7,12-15H2,2H3,(H,26,30)
• InChIKey: NJMLSAMDZRWKGU-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-(2-methoxyphenyl)propanamide
• IUPAC Traditional name: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}ethyl)-3-(2-methoxyphenyl)propanamide
• Synonyms: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-(2-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.408058
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3154607
• LogD (pH = 7.4): 4.3154864
• Log P: 4.315487
• Molar Refractivity: 138.483 cm^3
• Polarizability: 48.9161 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.38
• LOG S: -7.35
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 10