N-(3-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}phenyl)acetamide

• ChemBase ID: 452317
• Molecular Formular: C20H17N5O
• Molecular Mass: 343.38188
• Monoisotopic Mass: 343.14331019
• SMILES: n1(c(ncc1)c1cc(n2nccc2)ccc1)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)n1ccnc1c1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H17N5O/c1-15(26)23-17-6-3-7-18(14-17)24-12-10-21-20(24)16-5-2-8-19(13-16)25-11-4-9-22-25/h2-14H,1H3,(H,23,26)
• InChIKey: FQGQAWFITNRLJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}phenyl)acetamide
• IUPAC Traditional name: N-(3-{2-[3-(pyrazol-1-yl)phenyl]imidazol-1-yl}phenyl)acetamide
• Synonyms: N-(3-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.189655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.675533
• LogD (pH = 7.4): 3.0748444
• Log P: 3.0847094
• Molar Refractivity: 122.3327 cm^3
• Polarizability: 39.672565 Å^3
• Polar Surface Area: 64.74 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: 3.18
• LOG S: -4.42
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4