N-(4-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}phenyl)acetamide

• ChemBase ID: 377274
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: c1(n(ccn1)CCn1nccc1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nccn1CCn1cccn1
• InChI: InChI=1S/C16H17N5O/c1-13(22)19-15-5-3-14(4-6-15)16-17-8-10-20(16)11-12-21-9-2-7-18-21/h2-10H,11-12H2,1H3,(H,19,22)
• InChIKey: OKJKCOKRRCIRHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{1-[2-(pyrazol-1-yl)ethyl]imidazol-2-yl}phenyl)acetamide
• Synonyms: N-(4-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.005709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9689231
• LogD (pH = 7.4): 1.5485795
• Log P: 1.5705134
• Molar Refractivity: 106.8665 cm^3
• Polarizability: 32.207287 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.06
• LOG S: -2.26
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5