2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole

• ChemBase ID: 848046
• Molecular Formular: C15H9ClN6O2
• Molecular Mass: 340.72396
• Monoisotopic Mass: 340.04755124
• SMILES: c1(nc2c([nH]1)ccc(n1nnnc1)c2)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Clc1cc2OCOc2cc1c1nc2c([nH]1)ccc(c2)n1cnnn1
• InChI: InChI=1S/C15H9ClN6O2/c16-10-5-14-13(23-7-24-14)4-9(10)15-18-11-2-1-8(3-12(11)19-15)22-6-17-20-21-22/h1-6H,7H2,(H,18,19)
• InChIKey: SCRRFYFTQLTQDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-(1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(6-chloro-1,3-benzodioxol-5-yl)-5-(1H-tetrazol-1-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.741404
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4723964
• LogD (pH = 7.4): 2.5478985
• Log P: 2.5489767
• Molar Refractivity: 97.5767 cm^3
• Polarizability: 34.589855 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.15
• LOG S: -4.38
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 2