4-ethyl-3-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 749970
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: c1(C(=O)N2CC(c3n(c(=O)[nH]n3)CC)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCC(C1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C16H24N6O2/c1-4-12-10(3)13(18-17-12)15(23)21-8-6-7-11(9-21)14-19-20-16(24)22(14)5-2/h11H,4-9H2,1-3H3,(H,17,18)(H,20,24)
• InChIKey: NILUQMWHKWZWDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.121683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3136171
• LogD (pH = 7.4): 1.312976
• Log P: 1.3137401
• Molar Refractivity: 91.1494 cm^3
• Polarizability: 33.60293 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.14
• LOG S: -1.96
• Polar Surface Area: 99.67 Å^2
• Rotatable Bonds: 4