N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-cyclopentylacetamide

• ChemBase ID: 562068
• Molecular Formular: C24H28N4O2S
• Molecular Mass: 436.56972
• Monoisotopic Mass: 436.19329716
• SMILES: n1(c(nnc1CNC(=O)CC1CCCC1)SCc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)CC2CCCC2)nnc1SCc1ccccc1
• InChI: InChI=1S/C24H28N4O2S/c1-30-21-13-11-20(12-14-21)28-22(16-25-23(29)15-18-7-5-6-8-18)26-27-24(28)31-17-19-9-3-2-4-10-19/h2-4,9-14,18H,5-8,15-17H2,1H3,(H,25,29)
• InChIKey: OHQZBCLDBHUIKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-cyclopentylacetamide
• IUPAC Traditional name: N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl}-2-cyclopentylacetamide
• Synonyms: N-{[5-(benzylthio)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-cyclopentylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.426752
• LogD (pH = 7.4): 4.4267654
• Log P: 4.4267664
• Molar Refractivity: 136.0003 cm^3
• Polarizability: 48.767635 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: 3.66
• LOG S: -6.91
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8