5-ethyl-5-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 473507
• Molecular Formular: C19H23N5O4
• Molecular Mass: 385.41702
• Monoisotopic Mass: 385.17500424
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCC(C2(C(=O)NC(=O)N2)CC)CC1
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C19H23N5O4/c1-3-19(17(26)20-18(27)21-19)12-6-8-24(9-7-12)16(25)14-10-13(22-23-14)15-5-4-11(2)28-15/h4-5,10,12H,3,6-9H2,1-2H3,(H,22,23)(H2,20,21,26,27)
• InChIKey: XGTYGDOWLAMTKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-5-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-ethyl-5-{1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 5-ethyl-5-(1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}piperidin-4-yl)imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.65366
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8022697
• LogD (pH = 7.4): 0.77954763
• Log P: 0.8025685
• Molar Refractivity: 101.1092 cm^3
• Polarizability: 39.00372 Å^3
• Polar Surface Area: 120.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.24
• LOG S: -3.52
• Polar Surface Area: 120.33 Å^2
• Rotatable Bonds: 4