1-{2-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

• ChemBase ID: 640872
• Molecular Formular: C17H26N6O4
• Molecular Mass: 378.42614
• Monoisotopic Mass: 378.20155334
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)CN2C(=O)NC(=O)C2(C)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C17H26N6O4/c1-5-22-13(19-20(4)16(22)27)11-6-8-21(9-7-11)12(24)10-23-15(26)18-14(25)17(23,2)3/h11H,5-10H2,1-4H3,(H,18,25,26)
• InChIKey: KHLDSCFNHKLUOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• IUPAC Traditional name: 1-{2-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• Synonyms: 1-{2-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.144607
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.56587315
• LogD (pH = 7.4): -0.5666357
• Log P: -0.56586343
• Molar Refractivity: 96.296 cm^3
• Polarizability: 36.7127 Å^3
• Polar Surface Area: 105.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.69
• LOG S: -1.83
• Polar Surface Area: 109.54 Å^2
• Rotatable Bonds: 4