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

• ChemBase ID: 491584
• Molecular Formular: C24H27ClN4O3S
• Molecular Mass: 487.01418
• Monoisotopic Mass: 486.14923942
• SMILES: n1(c(nnc1CCNC(=O)CCc1c(OC)cccc1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)CCc2ccccc2OC)nnc1SCC(=C)Cl
• InChI: InChI=1S/C24H27ClN4O3S/c1-17(25)16-33-24-28-27-22(29(24)19-9-11-20(31-2)12-10-19)14-15-26-23(30)13-8-18-6-4-5-7-21(18)32-3/h4-7,9-12H,1,8,13-16H2,2-3H3,(H,26,30)
• InChIKey: ZWJCXZBPHVJRAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.793486
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0150876
• LogD (pH = 7.4): 4.0151134
• Log P: 4.0151134
• Molar Refractivity: 144.7298 cm^3
• Polarizability: 51.761097 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.23
• LOG S: -6.83
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 10