3-{4-[1-(1H-indol-5-yl)-1H-imidazol-2-yl]phenyl}prop-2-yn-1-ol

• ChemBase ID: 479792
• Molecular Formular: C20H15N3O
• Molecular Mass: 313.3526
• Monoisotopic Mass: 313.12151212
• SMILES: n1(c(ncc1)c1ccc(C#CCO)cc1)c1cc2c([nH]cc2)cc1
• Canonical SMILES: OCC#Cc1ccc(cc1)c1nccn1c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H15N3O/c24-13-1-2-15-3-5-16(6-4-15)20-22-11-12-23(20)18-7-8-19-17(14-18)9-10-21-19/h3-12,14,21,24H,13H2
• InChIKey: UNJHJPJUSJUEKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[1-(1H-indol-5-yl)-1H-imidazol-2-yl]phenyl}prop-2-yn-1-ol
• IUPAC Traditional name: 3-{4-[1-(1H-indol-5-yl)imidazol-2-yl]phenyl}prop-2-yn-1-ol
• Synonyms: 3-{4-[1-(1H-indol-5-yl)-1H-imidazol-2-yl]phenyl}prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.11147
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1246765
• LogD (pH = 7.4): 3.5550888
• Log P: 3.5664368
• Molar Refractivity: 112.6423 cm^3
• Polarizability: 38.025597 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: 4.45
• LOG S: -5.29
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 4