2-{2-[4-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase ID: 499968
• Molecular Formular: C19H17N5O2
• Molecular Mass: 347.37058
• Monoisotopic Mass: 347.13822481
• SMILES: c1(nnn(c1)CCc1nc2c([nH]1)cccc2)c1cc2c(cc1C)OCO2
• Canonical SMILES: Cc1cc2OCOc2cc1c1nnn(c1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H17N5O2/c1-12-8-17-18(26-11-25-17)9-13(12)16-10-24(23-22-16)7-6-19-20-14-4-2-3-5-15(14)21-19/h2-5,8-10H,6-7,11H2,1H3,(H,20,21)
• InChIKey: WBWOODOSTSIJSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{2-[4-(6-methyl-2H-1,3-benzodioxol-5-yl)-1,2,3-triazol-1-yl]ethyl}-1H-1,3-benzodiazole
• Synonyms: 2-{2-[4-(6-methyl-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.400892
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9267347
• LogD (pH = 7.4): 3.49381
• Log P: 3.5108712
• Molar Refractivity: 106.4402 cm^3
• Polarizability: 38.879112 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.28
• LOG S: -4.53
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 4