4-ethyl-3-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 688145
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2ccc(C#CC(O)(C)C)cc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C21H28N4O2/c1-4-25-19(22-23-20(25)26)18-10-13-24(14-11-18)15-17-7-5-16(6-8-17)9-12-21(2,3)27/h5-8,18,27H,4,10-11,13-15H2,1-3H3,(H,23,26)
• InChIKey: CJYHYAVOKULFMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-5-{1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.528949
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.45512292
• LogD (pH = 7.4): 1.2177374
• Log P: 2.4938796
• Molar Refractivity: 104.6546 cm^3
• Polarizability: 40.600067 Å^3
• Polar Surface Area: 68.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -3.62
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 6