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

• ChemBase ID: 496767
• Molecular Formular: C18H18N6
• Molecular Mass: 318.37572
• Monoisotopic Mass: 318.15929461
• SMILES: n1nc2c(n1CCc1nc(n[nH]1)CCc1ccccc1)cccc2
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)CCn1nnc2c1cccc2
• InChI: InChI=1S/C18H18N6/c1-2-6-14(7-3-1)10-11-17-19-18(22-21-17)12-13-24-16-9-5-4-8-15(16)20-23-24/h1-9H,10-13H2,(H,19,21,22)
• InChIKey: KNOGYEJJOLFRFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.513963
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7801337
• LogD (pH = 7.4): 3.7803795
• Log P: 3.7807114
• Molar Refractivity: 104.7219 cm^3
• Polarizability: 35.94208 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -3.85
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6