4-[5-(5-fluoro-3-methyl-1H-indol-2-yl)-4-phenyl-1H-imidazol-1-yl]butan-2-ol

• ChemBase ID: 754366
• Molecular Formular: C22H22FN3O
• Molecular Mass: 363.4279832
• Monoisotopic Mass: 363.17469056
• SMILES: c1(c2c(ncn2CCC(O)C)c2ccccc2)[nH]c2c(c1C)cc(cc2)F
• Canonical SMILES: CC(CCn1cnc(c1c1[nH]c2c(c1C)cc(cc2)F)c1ccccc1)O
• InChI: InChI=1S/C22H22FN3O/c1-14(27)10-11-26-13-24-21(16-6-4-3-5-7-16)22(26)20-15(2)18-12-17(23)8-9-19(18)25-20/h3-9,12-14,25,27H,10-11H2,1-2H3
• InChIKey: ZSIKQASQEUTRHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(5-fluoro-3-methyl-1H-indol-2-yl)-4-phenyl-1H-imidazol-1-yl]butan-2-ol
• IUPAC Traditional name: 4-[5-(5-fluoro-3-methyl-1H-indol-2-yl)-4-phenylimidazol-1-yl]butan-2-ol
• Synonyms: 4-[5-(5-fluoro-3-methyl-1H-indol-2-yl)-4-phenyl-1H-imidazol-1-yl]butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.29524
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9411654
• LogD (pH = 7.4): 4.1367245
• Log P: 4.1400733
• Molar Refractivity: 105.4855 cm^3
• Polarizability: 43.634293 Å^3
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 5.4
• LOG S: -6.46
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 5