2-[5-(1-ethyl-1H-indol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethan-1-ol

• ChemBase ID: 646472
• Molecular Formular: C21H21N3O
• Molecular Mass: 331.41094
• Monoisotopic Mass: 331.16846231
• SMILES: c1(c(ncn1CCO)c1ccccc1)c1c2ccn(c2ccc1)CC
• Canonical SMILES: OCCn1cnc(c1c1cccc2c1ccn2CC)c1ccccc1
• InChI: InChI=1S/C21H21N3O/c1-2-23-12-11-17-18(9-6-10-19(17)23)21-20(16-7-4-3-5-8-16)22-15-24(21)13-14-25/h3-12,15,25H,2,13-14H2,1H3
• InChIKey: SDHVLROUTXHAIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1-ethyl-1H-indol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(1-ethylindol-4-yl)-4-phenylimidazol-1-yl]ethanol
• Synonyms: 2-[5-(1-ethyl-1H-indol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.457564
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.462401
• LogD (pH = 7.4): 3.6644018
• Log P: 3.667898
• Molar Refractivity: 100.7115 cm^3
• Polarizability: 42.277035 Å^3
• Polar Surface Area: 42.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 5.16
• LOG S: -6.02
• Polar Surface Area: 42.98 Å^2
• Rotatable Bonds: 5