5-[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]-1H-1,2,3-benzotriazole

• ChemBase ID: 590121
• Molecular Formular: C16H17N7
• Molecular Mass: 307.35308
• Monoisotopic Mass: 307.15454358
• SMILES: c1(c2n(c3cc4nn[nH]c4cc3)ccn2)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C16H17N7/c1-2-3-4-15-18-10-14(19-15)16-17-7-8-23(16)11-5-6-12-13(9-11)21-22-20-12/h5-10H,2-4H2,1H3,(H,18,19)(H,20,21,22)
• InChIKey: AKUGZDWTIZTJND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[2-(2-butyl-1H-imidazol-4-yl)imidazol-1-yl]-1H-1,2,3-benzotriazole
• Synonyms: 1-(1H-1,2,3-benzotriazol-5-yl)-2'-butyl-1H,1'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.42771
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7600608
• LogD (pH = 7.4): 3.0596304
• Log P: 3.0693352
• Molar Refractivity: 107.9605 cm^3
• Polarizability: 35.252106 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.49
• LOG S: -4.42
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 5