5-{2-[2-(2-methylphenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}-1H-1,2,3-benzotriazole

• ChemBase ID: 400205
• Molecular Formular: C20H15N7
• Molecular Mass: 353.38
• Monoisotopic Mass: 353.13889352
• SMILES: c1(n(c2cc3nn[nH]c3cc2)ccn1)c1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)c1nccn1c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C20H15N7/c1-13-4-2-3-5-16(13)19-22-11-14(12-23-19)20-21-8-9-27(20)15-6-7-17-18(10-15)25-26-24-17/h2-12H,1H3,(H,24,25,26)
• InChIKey: HILCMHJBRQIGMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[2-(2-methylphenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-{2-[2-(2-methylphenyl)pyrimidin-5-yl]imidazol-1-yl}-1H-1,2,3-benzotriazole
• Synonyms: 5-{2-[2-(2-methylphenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4440155
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7239313
• LogD (pH = 7.4): 3.9585469
• Log P: 3.96664
• Molar Refractivity: 134.2247 cm^3
• Polarizability: 41.447342 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.1
• LOG S: -5.28
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 3