2-(2-butyl-5-chloro-1H-imidazol-4-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole

• ChemBase ID: 599760
• Molecular Formular: C15H15ClN8
• Molecular Mass: 342.7862
• Monoisotopic Mass: 342.1108202
• SMILES: c1(c2nc3c([nH]2)ccc(n2nnnc2)c3)c([nH]c(n1)CCCC)Cl
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)c1nc2c([nH]1)ccc(c2)n1cnnn1
• InChI: InChI=1S/C15H15ClN8/c1-2-3-4-12-20-13(14(16)21-12)15-18-10-6-5-9(7-11(10)19-15)24-8-17-22-23-24/h5-8H,2-4H2,1H3,(H,18,19)(H,20,21)
• InChIKey: DBWRHOQEOLVWBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 100.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.006338
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.587506
• LogD (pH = 7.4): 2.6194935
• Log P: 2.620872
• Molar Refractivity: 102.6633 cm^3
• Polarizability: 36.263435 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 100.96 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 3.56
• LOG S: -4.74