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

• ChemBase ID: 465542
• Molecular Formular: C15H26N4O
• Molecular Mass: 278.39314
• Monoisotopic Mass: 278.21066147
• SMILES: n1(c(n[nH]c1=O)CC1CCN(CC=C(C)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)CC=C(C)C
• InChI: InChI=1S/C15H26N4O/c1-4-19-14(16-17-15(19)20)11-13-6-9-18(10-7-13)8-5-12(2)3/h5,13H,4,6-11H2,1-3H3,(H,17,20)
• InChIKey: ABOYDWKLALKAMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.535657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2081983
• LogD (pH = 7.4): 0.31405362
• Log P: 1.8957875
• Molar Refractivity: 82.2305 cm^3
• Polarizability: 31.25522 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.41
• LOG S: -2.44
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 5