1-(4-{1-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}phenyl)-1H-1,2,4-triazole

• ChemBase ID: 710927
• Molecular Formular: C16H19N5
• Molecular Mass: 281.35556
• Monoisotopic Mass: 281.16404563
• SMILES: n1(c(ncc1)C(C)C)C(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: CC(c1nccn1C(c1ccc(cc1)n1cncn1)C)C
• InChI: InChI=1S/C16H19N5/c1-12(2)16-18-8-9-20(16)13(3)14-4-6-15(7-5-14)21-11-17-10-19-21/h4-13H,1-3H3
• InChIKey: RQQIHXVZTOUJQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{1-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}phenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-{4-[1-(2-isopropylimidazol-1-yl)ethyl]phenyl}-1,2,4-triazole
• Synonyms: 1-{4-[1-(2-isopropyl-1H-imidazol-1-yl)ethyl]phenyl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0270739
• LogD (pH = 7.4): 2.8443732
• Log P: 2.9853857
• Molar Refractivity: 84.1188 cm^3
• Polarizability: 31.98049 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.98
• LOG S: -2.94
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4