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

• ChemBase ID: 545550
• Molecular Formular: C24H23N5O
• Molecular Mass: 397.47232
• Monoisotopic Mass: 397.19026038
• SMILES: c1(c2n(cnc2c2ccccc2)CC(=O)Nc2c(C)cccc2)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)c1n(cnc1c1ccccc1)CC(=O)Nc1ccccc1C
• InChI: InChI=1S/C24H23N5O/c1-3-13-29-15-20(14-26-29)24-23(19-10-5-4-6-11-19)25-17-28(24)16-22(30)27-21-12-8-7-9-18(21)2/h3-12,14-15,17H,1,13,16H2,2H3,(H,27,30)
• InChIKey: KQBQLBVUBQBCDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466352
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.143117
• LogD (pH = 7.4): 4.2617717
• Log P: 4.2635703
• Molar Refractivity: 131.1566 cm^3
• Polarizability: 47.45595 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.17
• LOG S: -6.51
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7