5-(3-methylbutyl)-5-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 480756
• Molecular Formular: C23H31N5O2
• Molecular Mass: 409.52454
• Monoisotopic Mass: 409.24777526
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(Cc2cn(nc2)c2ccccc2)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C23H31N5O2/c1-17(2)8-11-23(21(29)25-22(30)26-23)19-9-12-27(13-10-19)15-18-14-24-28(16-18)20-6-4-3-5-7-20/h3-7,14,16-17,19H,8-13,15H2,1-2H3,(H2,25,26,29,30)
• InChIKey: GRMNKQPUCUBVGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylbutyl)-5-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(3-methylbutyl)-5-{1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 5-(3-methylbutyl)-5-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.18663
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6858092
• LogD (pH = 7.4): 2.453146
• Log P: 3.190879
• Molar Refractivity: 117.0227 cm^3
• Polarizability: 45.669113 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.23
• LOG S: -4.81
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6