2-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide

• ChemBase ID: 662854
• Molecular Formular: C23H22FN5O
• Molecular Mass: 403.4520832
• Monoisotopic Mass: 403.18083857
• SMILES: c1(c2c([nH]nc2C)C)n(cnc1c1ccccc1)CC(=O)Nc1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)Cn1cnc(c1c1c(C)n[nH]c1C)c1ccccc1)C
• InChI: InChI=1S/C23H22FN5O/c1-14-9-10-18(24)11-19(14)26-20(30)12-29-13-25-22(17-7-5-4-6-8-17)23(29)21-15(2)27-28-16(21)3/h4-11,13H,12H2,1-3H3,(H,26,30)(H,27,28)
• InChIKey: VDFMMEBOKADMNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide
• IUPAC Traditional name: 2-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-4-phenylimidazol-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide
• Synonyms: 2-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.937417
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7622166
• LogD (pH = 7.4): 3.8804893
• Log P: 3.882278
• Molar Refractivity: 116.7355 cm^3
• Polarizability: 45.267426 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.94
• LOG S: -7.21
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5