N-(4-{4-phenyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-imidazol-5-yl}phenyl)acetamide

• ChemBase ID: 393191
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(NC(=O)C)cc1)C(c1ncn[nH]1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1c(ncn1C(c1ncn[nH]1)C)c1ccccc1
• InChI: InChI=1S/C21H20N6O/c1-14(21-22-12-24-26-21)27-13-23-19(16-6-4-3-5-7-16)20(27)17-8-10-18(11-9-17)25-15(2)28/h3-14H,1-2H3,(H,25,28)(H,22,24,26)
• InChIKey: IXWOCBPRMCQJFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.9005325
• Molar Refractivity: 109.8454 cm^3
• Polarizability: 43.066463 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.59822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6786149
• LogD (pH = 7.4): 2.8706455

供应商提供(Chembridge)

• Log P: 2.43
• LOG S: -3.99
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2