5-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)-1H-imidazol-1-yl]-1H-1,2,3-benzotriazole

• ChemBase ID: 864497
• Molecular Formular: C18H15N7
• Molecular Mass: 329.3586
• Monoisotopic Mass: 329.13889352
• SMILES: c1(c2n(c3cc4nn[nH]c4cc3)ccn2)nc2c(n1CC)cccc2
• Canonical SMILES: CCn1c2ccccc2nc1c1nccn1c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H15N7/c1-2-24-16-6-4-3-5-14(16)20-18(24)17-19-9-10-25(17)12-7-8-13-15(11-12)22-23-21-13/h3-11H,2H2,1H3,(H,21,22,23)
• InChIKey: PEDAZPOCLSNTRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)-1H-imidazol-1-yl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[2-(1-ethyl-1,3-benzodiazol-2-yl)imidazol-1-yl]-1H-1,2,3-benzotriazole
• Synonyms: 5-[2-(1-ethyl-1H-benzimidazol-2-yl)-1H-imidazol-1-yl]-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2967286
• LogD (pH = 7.4): 3.3290012
• Log P: 3.333504
• Molar Refractivity: 125.6293 cm^3
• Polarizability: 38.420483 Å^3
• Polar Surface Area: 77.21 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: 4.19
• LOG S: -6.29
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 3