2-[5-(2,1,3-benzoxadiazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-1-(pyridin-3-yl)ethan-1-ol

• ChemBase ID: 545981
• Molecular Formular: C22H17N5O2
• Molecular Mass: 383.40268
• Monoisotopic Mass: 383.13822481
• SMILES: n1(c(c2cc3c(non3)cc2)c(nc1)c1ccccc1)CC(c1cnccc1)O
• Canonical SMILES: OC(c1cccnc1)Cn1cnc(c1c1ccc2c(c1)non2)c1ccccc1
• InChI: InChI=1S/C22H17N5O2/c28-20(17-7-4-10-23-12-17)13-27-14-24-21(15-5-2-1-3-6-15)22(27)16-8-9-18-19(11-16)26-29-25-18/h1-12,14,20,28H,13H2
• InChIKey: MYDVYANNLOPTLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2,1,3-benzoxadiazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-1-(pyridin-3-yl)ethan-1-ol
• IUPAC Traditional name: 2-[5-(2,1,3-benzoxadiazol-5-yl)-4-phenylimidazol-1-yl]-1-(pyridin-3-yl)ethanol
• Synonyms: 2-[5-(2,1,3-benzoxadiazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-1-pyridin-3-ylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.764409
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6273892
• LogD (pH = 7.4): 2.9006057
• Log P: 2.9052424
• Molar Refractivity: 108.1824 cm^3
• Polarizability: 44.648872 Å^3
• Polar Surface Area: 89.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.45
• LOG S: -2.79
• Polar Surface Area: 89.86 Å^2
• Rotatable Bonds: 5