N-{2-[2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-imidazol-1-yl]ethyl}acetamide

• ChemBase ID: 439941
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1n(ccn1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCn1ccnc1c1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C18H21N5O2/c1-13-16(17-20-10-12-22(17)11-9-19-14(2)24)18(25)23(21(13)3)15-7-5-4-6-8-15/h4-8,10,12H,9,11H2,1-3H3,(H,19,24)
• InChIKey: YLBCIGWQMPYWAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-imidazol-1-yl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imidazol-1-yl]ethyl}acetamide
• Synonyms: N-{2-[2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-imidazol-1-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.360503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3894373
• LogD (pH = 7.4): 0.39164513
• Log P: 0.39167336
• Molar Refractivity: 95.5912 cm^3
• Polarizability: 35.958206 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.56
• LOG S: -2.51
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 5