5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-{1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 358743
• Molecular Formular: C25H32FN5O4
• Molecular Mass: 485.5510832
• Monoisotopic Mass: 485.24383275
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)c2cc(n[nH]2)C(C)C)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C25H32FN5O4/c1-16(2)20-14-21(29-28-20)22(32)30-9-7-18(8-10-30)25(15-17-5-4-6-19(26)13-17)23(33)31(11-12-35-3)24(34)27-25/h4-6,13-14,16,18H,7-12,15H2,1-3H3,(H,27,34)(H,28,29)
• InChIKey: QYIDIODVZFBAPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-{1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[(3-fluorophenyl)methyl]-5-[1-(5-isopropyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• Synonyms: 5-(3-fluorobenzyl)-5-{1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-3-(2-methoxyethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.660429
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3376532
• LogD (pH = 7.4): 2.3354576
• Log P: 2.3377836
• Molar Refractivity: 128.8489 cm^3
• Polarizability: 48.5267 Å^3
• Polar Surface Area: 107.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.06
• LOG S: -6.06
• Polar Surface Area: 107.63 Å^2
• Rotatable Bonds: 6