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

• ChemBase ID: 327433
• Molecular Formular: C25H34FN5O2
• Molecular Mass: 455.5681632
• Monoisotopic Mass: 455.26965357
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2c(nn(c2)C)C)CC1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1cn(nc1C)C)C
• InChI: InChI=1S/C25H34FN5O2/c1-17(2)14-31-23(32)25(27-24(31)33,13-19-6-5-7-22(26)12-19)21-8-10-30(11-9-21)16-20-15-29(4)28-18(20)3/h5-7,12,15,17,21H,8-11,13-14,16H2,1-4H3,(H,27,33)
• InChIKey: PSQZARCZTAZQAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.860798
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5673056
• LogD (pH = 7.4): 2.341079
• Log P: 3.2326195
• Molar Refractivity: 137.3576 cm^3
• Polarizability: 48.19105 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.17
• LOG S: -4.67
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6