5-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase ID: 319676
• Molecular Formular: C24H33N5O3S
• Molecular Mass: 471.61552
• Monoisotopic Mass: 471.23041094
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCn2nc(cc2)C)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C24H33N5O3S/c1-3-11-24(22(31)29(23(32)25-24)16-9-20-5-4-17-33-20)19-7-12-27(13-8-19)21(30)10-15-28-14-6-18(2)26-28/h4-6,14,17,19H,3,7-13,15-16H2,1-2H3,(H,25,32)
• InChIKey: JCSNOCIWXJVKAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl}-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• Synonyms: 5-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}-5-propyl-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 11.425324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.495328
• LogD (pH = 7.4): 2.4963496
• Log P: 2.4964035
• Molar Refractivity: 138.1278 cm^3
• Polarizability: 48.826397 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 2.56
• LOG S: -6.3