1-{3-[2-(pyridin-4-yl)-1H-imidazol-1-yl]propyl}-1H-1,2,3-benzotriazole

• ChemBase ID: 735107
• Molecular Formular: C17H16N6
• Molecular Mass: 304.34914
• Monoisotopic Mass: 304.14364454
• SMILES: n1nc2c(n1CCCn1c(ncc1)c1ccncc1)cccc2
• Canonical SMILES: n1ccc(cc1)c1nccn1CCCn1nnc2c1cccc2
• InChI: InChI=1S/C17H16N6/c1-2-5-16-15(4-1)20-21-23(16)12-3-11-22-13-10-19-17(22)14-6-8-18-9-7-14/h1-2,4-10,13H,3,11-12H2
• InChIKey: QVAMQGAXFRTURB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(pyridin-4-yl)-1H-imidazol-1-yl]propyl}-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-{3-[2-(pyridin-4-yl)imidazol-1-yl]propyl}-1,2,3-benzotriazole
• Synonyms: 1-[3-(2-pyridin-4-yl-1H-imidazol-1-yl)propyl]-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6215527
• LogD (pH = 7.4): 2.180131
• Log P: 2.1989427
• Molar Refractivity: 109.0247 cm^3
• Polarizability: 34.93288 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.73
• LOG S: -2.9
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5