5-[(1-butyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 680812
• Molecular Formular: C15H19N5
• Molecular Mass: 269.34486
• Monoisotopic Mass: 269.16404563
• SMILES: n1c([nH]c2c1cc(Cc1ncnn1CCCC)cc2)C
• Canonical SMILES: CCCCn1ncnc1Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C15H19N5/c1-3-4-7-20-15(16-10-17-20)9-12-5-6-13-14(8-12)19-11(2)18-13/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,18,19)
• InChIKey: IRWYZZCGOQCEBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1-butyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[(2-butyl-1,2,4-triazol-3-yl)methyl]-2-methyl-1H-1,3-benzodiazole
• Synonyms: 5-[(1-butyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.684862
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6355467
• LogD (pH = 7.4): 2.3736181
• Log P: 2.4052126
• Molar Refractivity: 90.5229 cm^3
• Polarizability: 30.979143 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: 2.12
• LOG S: -2.98
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5