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

• ChemBase ID: 317295
• Molecular Formular: C22H26ClN5O3
• Molecular Mass: 443.92654
• Monoisotopic Mass: 443.1724174
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(Cl)cccc1)C1CCN(C(=O)Cn2nc(cc2C)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H26ClN5O3/c1-14-11-15(2)28(26-14)13-19(29)27-9-7-17(8-10-27)22(20(30)24-21(31)25-22)12-16-5-3-4-6-18(16)23/h3-6,11,17H,7-10,12-13H2,1-2H3,(H2,24,25,30,31)
• InChIKey: IMJHAFHNVJCYIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chlorophenyl)methyl]-5-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[(2-chlorophenyl)methyl]-5-{1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 5-(2-chlorobenzyl)-5-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.855577
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6000041
• LogD (pH = 7.4): 1.6010073
• Log P: 1.6025404
• Molar Refractivity: 127.6123 cm^3
• Polarizability: 44.617004 Å^3
• Polar Surface Area: 96.33 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: 1.4
• LOG S: -4.88
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5