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

• ChemBase ID: 710025
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: c1(n(ccn1)CCc1nc[nH]c1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nccn1CCc1c[nH]cn1
• InChI: InChI=1S/C16H17N5O/c1-12(22)20-14-4-2-13(3-5-14)16-18-7-9-21(16)8-6-15-10-17-11-19-15/h2-5,7,9-11H,6,8H2,1H3,(H,17,19)(H,20,22)
• InChIKey: NSAWVDSTNBNWJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.868479
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18566869
• LogD (pH = 7.4): 1.17258
• Log P: 1.2654202
• Molar Refractivity: 95.6187 cm^3
• Polarizability: 32.217052 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.61
• LOG S: -1.88
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5