5-(1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione

• ChemBase ID: 371453
• Molecular Formular: C24H30ClN5O2
• Molecular Mass: 455.9803
• Monoisotopic Mass: 455.20880291
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(n[nH]c2)c2ccc(cc2)Cl)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C24H30ClN5O2/c1-4-24(22(31)30(14-16(2)3)23(32)27-24)19-9-11-29(12-10-19)15-18-13-26-28-21(18)17-5-7-20(25)8-6-17/h5-8,13,19H,2,4,9-12,14-15H2,1,3H3,(H,26,28)(H,27,32)
• InChIKey: UVQCYFWBNLFWAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• Synonyms: 5-(1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-5-ethyl-3-(2-methyl-2-propen-1-yl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.604221
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.110081
• LogD (pH = 7.4): 2.8398805
• Log P: 4.0684958
• Molar Refractivity: 126.5082 cm^3
• Polarizability: 49.811443 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.97
• LOG S: -4.84
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6