2-(2,5-dioxoimidazolidin-4-yl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

• ChemBase ID: 785073
• Molecular Formular: C17H19N5O4
• Molecular Mass: 357.36386
• Monoisotopic Mass: 357.14370411
• SMILES: N1C(=O)NC(C1=O)CC(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CC1NC(=O)NC1=O)C
• InChI: InChI=1S/C17H19N5O4/c1-21(15(23)7-14-16(24)20-17(25)19-14)9-11-8-18-22(10-11)12-4-3-5-13(6-12)26-2/h3-6,8,10,14H,7,9H2,1-2H3,(H2,19,20,24,25)
• InChIKey: XIVOERJLLJOLHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxoimidazolidin-4-yl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide
• IUPAC Traditional name: 2-(2,5-dioxoimidazolidin-4-yl)-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylacetamide
• Synonyms: 2-(2,5-dioxo-4-imidazolidinyl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.625622
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.23030171
• LogD (pH = 7.4): -0.23278478
• Log P: -0.23023826
• Molar Refractivity: 92.6285 cm^3
• Polarizability: 35.770077 Å^3
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.99
• LOG S: -2.27
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 6