2-{2-[4-(3-ethenylphenyl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase ID: 643961
• Molecular Formular: C19H17N5
• Molecular Mass: 315.37178
• Monoisotopic Mass: 315.14839557
• SMILES: n1nn(cc1c1cc(C=C)ccc1)CCc1nc2c([nH]1)cccc2
• Canonical SMILES: C=Cc1cccc(c1)c1nnn(c1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H17N5/c1-2-14-6-5-7-15(12-14)18-13-24(23-22-18)11-10-19-20-16-8-3-4-9-17(16)21-19/h2-9,12-13H,1,10-11H2,(H,20,21)
• InChIKey: VFHCFTRVFUIHQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(3-ethenylphenyl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{2-[4-(3-ethenylphenyl)-1,2,3-triazol-1-yl]ethyl}-1H-1,3-benzodiazole
• Synonyms: 2-{2-[4-(3-vinylphenyl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.400896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5267797
• LogD (pH = 7.4): 4.0938573
• Log P: 4.110918
• Molar Refractivity: 105.3184 cm^3
• Polarizability: 38.263714 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.44
• LOG S: -4.44
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5