2-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 650053
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)CNC1=O)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C16H17N5O3/c1-19(15(23)11-20-14(22)9-17-16(20)24)10-12-5-2-3-6-13(12)21-8-4-7-18-21/h2-8H,9-11H2,1H3,(H,17,24)
• InChIKey: DGOXCLCNCPNSPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-{[2-(pyrazol-1-yl)phenyl]methyl}acetamide
• Synonyms: 2-(2,5-dioxo-1-imidazolidinyl)-N-methyl-N-[2-(1H-pyrazol-1-yl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.040089
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29791683
• LogD (pH = 7.4): -0.2978705
• Log P: -0.29785997
• Molar Refractivity: 86.6173 cm^3
• Polarizability: 33.22753 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.34
• LOG S: -2.61
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 5