1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(2-fluoro-6-methoxyphenyl)-4-phenyl-1H-imidazole

• ChemBase ID: 419772
• Molecular Formular: C23H21FN4O
• Molecular Mass: 388.4374432
• Monoisotopic Mass: 388.16993953
• SMILES: c1(n(cnc1c1ccccc1)Cc1n[nH]c2c1CCC2)c1c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1c1n(cnc1c1ccccc1)Cc1n[nH]c2c1CCC2)F
• InChI: InChI=1S/C23H21FN4O/c1-29-20-12-6-10-17(24)21(20)23-22(15-7-3-2-4-8-15)25-14-28(23)13-19-16-9-5-11-18(16)26-27-19/h2-4,6-8,10,12,14H,5,9,11,13H2,1H3,(H,26,27)
• InChIKey: HWHBVIHFSPKWDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(2-fluoro-6-methoxyphenyl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(2-fluoro-6-methoxyphenyl)-4-phenylimidazole
• Synonyms: 3-{[5-(2-fluoro-6-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.104963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.462906
• LogD (pH = 7.4): 4.5445256
• Log P: 4.545693
• Molar Refractivity: 111.0575 cm^3
• Polarizability: 44.025906 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.68
• LOG S: -5.17
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5