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

• ChemBase ID: 626603
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C(n2nccc2)CC)CC1)CC
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC)n1cccn1
• InChI: InChI=1S/C16H24N6O2/c1-3-13(22-9-5-8-17-22)15(23)20-10-6-12(7-11-20)14-18-19-16(24)21(14)4-2/h5,8-9,12-13H,3-4,6-7,10-11H2,1-2H3,(H,19,24)
• InChIKey: XAGUUYKPOCEYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-{1-[2-(1H-pyrazol-1-yl)butanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-{1-[2-(pyrazol-1-yl)butanoyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-5-{1-[2-(1H-pyrazol-1-yl)butanoyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.509678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92775947
• LogD (pH = 7.4): 0.92755413
• Log P: 0.9278673
• Molar Refractivity: 100.2286 cm^3
• Polarizability: 33.954277 Å^3
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -2.39
• Polar Surface Area: 88.81 Å^2
• Rotatable Bonds: 5