N-[(1S)-1-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-3-(methylsulfanyl)propyl]acetamide

• ChemBase ID: 555865
• Molecular Formular: C14H24N4OS
• Molecular Mass: 296.43156
• Monoisotopic Mass: 296.16708241
• SMILES: c1(n(ncn1)C1CCCCC1)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](c1ncnn1C1CCCCC1)NC(=O)C
• InChI: InChI=1S/C14H24N4OS/c1-11(19)17-13(8-9-20-2)14-15-10-16-18(14)12-6-4-3-5-7-12/h10,12-13H,3-9H2,1-2H3,(H,17,19)/t13-/m0/s1
• InChIKey: YPRZHSAYOVCQLB-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-1-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-3-(methylsulfanyl)propyl]acetamide
• IUPAC Traditional name: N-[(1S)-1-(2-cyclohexyl-1,2,4-triazol-3-yl)-3-(methylsulfanyl)propyl]acetamide
• Synonyms: N-[(1S)-1-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-3-(methylthio)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1381855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.751795
• LogD (pH = 7.4): 1.7518297
• Log P: 1.7518308
• Molar Refractivity: 93.9765 cm^3
• Polarizability: 31.820127 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.54
• LOG S: -2.68
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6