5,5-dimethyl-3-{2-oxo-2-[3-(1H-pyrazol-3-yl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase ID: 823940
• Molecular Formular: C15H21N5O3
• Molecular Mass: 319.35894
• Monoisotopic Mass: 319.16443956
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1CC(c2n[nH]cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc[nH]n1)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C15H21N5O3/c1-15(2)13(22)20(14(23)17-15)9-12(21)19-7-3-4-10(8-19)11-5-6-16-18-11/h5-6,10H,3-4,7-9H2,1-2H3,(H,16,18)(H,17,23)
• InChIKey: NYEUECNOOYJRIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-3-{2-oxo-2-[3-(1H-pyrazol-3-yl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5,5-dimethyl-3-{2-oxo-2-[3-(1H-pyrazol-3-yl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione
• Synonyms: 5,5-dimethyl-3-{2-oxo-2-[3-(1H-pyrazol-3-yl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.32943
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.24554566
• LogD (pH = 7.4): -0.24550925
• Log P: -0.24545765
• Molar Refractivity: 82.7713 cm^3
• Polarizability: 31.49979 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.06
• LOG S: -2.89
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 3