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

• ChemBase ID: 344219
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: n1c(c(n(c1)CCc1c[nH]nc1)c1ccc(NC(=O)C)cc1)c1ccccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1n(cnc1c1ccccc1)CCc1c[nH]nc1
• InChI: InChI=1S/C22H21N5O/c1-16(28)26-20-9-7-19(8-10-20)22-21(18-5-3-2-4-6-18)23-15-27(22)12-11-17-13-24-25-14-17/h2-10,13-15H,11-12H2,1H3,(H,24,25)(H,26,28)
• InChIKey: ZOAFVFJWWJSQIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.138743
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9819558
• LogD (pH = 7.4): 3.2291663
• Log P: 3.2337828
• Molar Refractivity: 111.6054 cm^3
• Polarizability: 43.900856 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.74
• LOG S: -4.25
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6