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

• ChemBase ID: 555834
• Molecular Formular: C17H26N6O4
• Molecular Mass: 378.42614
• Monoisotopic Mass: 378.20155334
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C17H26N6O4/c1-4-22-12(19-20-16(22)27)9-11-5-7-21(8-6-11)13(24)10-23-15(26)18-14(25)17(23,2)3/h11H,4-10H2,1-3H3,(H,20,27)(H,18,25,26)
• InChIKey: QZLOWBYQQRBIQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.991236
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6009516
• LogD (pH = 7.4): -0.6020165
• Log P: -0.600938
• Molar Refractivity: 95.9744 cm^3
• Polarizability: 36.7127 Å^3
• Polar Surface Area: 114.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.57
• LOG S: -2.45
• Polar Surface Area: 120.4 Å^2
• Rotatable Bonds: 5