4-(4-phenyl-1H-imidazol-5-yl)benzamide

• ChemBase ID: 622422
• Molecular Formular: C16H13N3O
• Molecular Mass: 263.29392
• Monoisotopic Mass: 263.10586205
• SMILES: c1(c([nH]cn1)c1ccc(C(=O)N)cc1)c1ccccc1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C16H13N3O/c17-16(20)13-8-6-12(7-9-13)15-14(18-10-19-15)11-4-2-1-3-5-11/h1-10H,(H2,17,20)(H,18,19)
• InChIKey: UXSFYTQBAOJMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-phenyl-1H-imidazol-5-yl)benzamide
• IUPAC Traditional name: 4-(5-phenyl-3H-imidazol-4-yl)benzamide
• Synonyms: 4-(4-phenyl-1H-imidazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.650175
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0091114
• LogD (pH = 7.4): 2.2998488
• Log P: 2.3057182
• Molar Refractivity: 77.8691 cm^3
• Polarizability: 31.95692 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.21
• LOG S: -3.01
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 3