1-[2-(1H-imidazol-4-yl)ethyl]-4-(2-phenylethyl)-1H-1,2,3-triazole

• ChemBase ID: 817934
• Molecular Formular: C15H17N5
• Molecular Mass: 267.32898
• Monoisotopic Mass: 267.14839557
• SMILES: n1nc(cn1CCc1nc[nH]c1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCc1nnn(c1)CCc1c[nH]cn1
• InChI: InChI=1S/C15H17N5/c1-2-4-13(5-3-1)6-7-15-11-20(19-18-15)9-8-14-10-16-12-17-14/h1-5,10-12H,6-9H2,(H,16,17)
• InChIKey: DYPNRNJUWUZZDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-imidazol-4-yl)ethyl]-4-(2-phenylethyl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[2-(1H-imidazol-4-yl)ethyl]-4-(2-phenylethyl)-1,2,3-triazole
• Synonyms: 1-[2-(1H-imidazol-4-yl)ethyl]-4-(2-phenylethyl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.373749
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5114553
• LogD (pH = 7.4): 2.2852232
• Log P: 2.3549964
• Molar Refractivity: 88.9774 cm^3
• Polarizability: 29.31591 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.91
• LOG S: -2.78
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6