2-{2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole

• ChemBase ID: 394164
• Molecular Formular: C22H26N8O
• Molecular Mass: 418.49484
• Monoisotopic Mass: 418.22295749
• SMILES: c1(nc2c([nH]1)ccc(n1nnnc1)c2)c1c(OCCN2CCN(CC2)CC)cccc1
• Canonical SMILES: CCN1CCN(CC1)CCOc1ccccc1c1nc2c([nH]1)ccc(c2)n1cnnn1
• InChI: InChI=1S/C22H26N8O/c1-2-28-9-11-29(12-10-28)13-14-31-21-6-4-3-5-18(21)22-24-19-8-7-17(15-20(19)25-22)30-16-23-26-27-30/h3-8,15-16H,2,9-14H2,1H3,(H,24,25)
• InChIKey: MRXQQLQCNGGECP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}-5-(1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole
• Synonyms: 2-{2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}-5-(1H-tetrazol-1-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.676762
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.548473
• LogD (pH = 7.4): 1.2679979
• Log P: 2.3865993
• Molar Refractivity: 132.286 cm^3
• Polarizability: 47.997623 Å^3
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.24
• LOG S: -3.15
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 7