1-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3-benzotriazole

• ChemBase ID: 710107
• Molecular Formular: C15H13N7
• Molecular Mass: 291.31062
• Monoisotopic Mass: 291.12324345
• SMILES: n1nc2c(n1CCc1nc(n[nH]1)c1cnccc1)cccc2
• Canonical SMILES: c1ccc(cn1)c1n[nH]c(n1)CCn1nnc2c1cccc2
• InChI: InChI=1S/C15H13N7/c1-2-6-13-12(5-1)18-21-22(13)9-7-14-17-15(20-19-14)11-4-3-8-16-10-11/h1-6,8,10H,7,9H2,(H,17,19,20)
• InChIKey: JSKALHSPFNZZMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-1,2,3-benzotriazole
• Synonyms: 1-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.431329
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.156973
• LogD (pH = 7.4): 2.1599312
• Log P: 2.1639273
• Molar Refractivity: 104.0288 cm^3
• Polarizability: 32.195396 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.24
• LOG S: -2.38
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4