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

• ChemBase ID: 864288
• Molecular Formular: C17H15N5
• Molecular Mass: 289.3345
• Monoisotopic Mass: 289.13274551
• SMILES: c1(c2nc3c([nH]2)cccc3)nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H15N5/c1-2-6-12(7-3-1)10-11-15-20-17(22-21-15)16-18-13-8-4-5-9-14(13)19-16/h1-9H,10-11H2,(H,18,19)(H,20,21,22)
• InChIKey: ODWFUVJGNWAXST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.088257
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.141417
• LogD (pH = 7.4): 4.0696945
• Log P: 4.1481414
• Molar Refractivity: 106.8443 cm^3
• Polarizability: 33.317844 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.85
• LOG S: -4.59
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4