5-fluoro-3-methyl-2-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-1H-indole

• ChemBase ID: 524850
• Molecular Formular: C22H18FN5O
• Molecular Mass: 387.4096232
• Monoisotopic Mass: 387.14953844
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2nnc(o2)C)[nH]c2c(c1C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)c1n(cnc1c1ccccc1)Cc1nnc(o1)C
• InChI: InChI=1S/C22H18FN5O/c1-13-17-10-16(23)8-9-18(17)25-20(13)22-21(15-6-4-3-5-7-15)24-12-28(22)11-19-27-26-14(2)29-19/h3-10,12,25H,11H2,1-2H3
• InChIKey: PUVRTOXQNROUCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-methyl-2-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-1H-indole
• IUPAC Traditional name: 5-fluoro-3-methyl-2-{3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-phenylimidazol-4-yl}-1H-indole
• Synonyms: 5-fluoro-3-methyl-2-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.567501
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0767765
• LogD (pH = 7.4): 3.2528632
• Log P: 3.2557845
• Molar Refractivity: 109.2149 cm^3
• Polarizability: 43.889652 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -4.32
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 4