2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 495152
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1c(n2nccc2)cccc1)C)C)C
• Canonical SMILES: O=C(N(Cc1ccccc1n1cccn1)C)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C18H21N5O3/c1-20(16(24)11-15-17(25)22(3)18(26)21(15)2)12-13-7-4-5-8-14(13)23-10-6-9-19-23/h4-10,15H,11-12H2,1-3H3
• InChIKey: ARFVUXPJYUQAND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.182958
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.37472838
• LogD (pH = 7.4): 0.37478435
• Log P: 0.37478513
• Molar Refractivity: 95.9587 cm^3
• Polarizability: 36.89704 Å^3
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.61
• LOG S: -2.58
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 5