1-ethyl-5-{1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazol-2-yl}-1H-1,2,4-triazole

• ChemBase ID: 676845
• Molecular Formular: C12H15N7
• Molecular Mass: 257.2944
• Monoisotopic Mass: 257.13889352
• SMILES: c1(c2n(ccn2)CCn2cncc2)ncnn1CC
• Canonical SMILES: CCn1ncnc1c1nccn1CCn1cncc1
• InChI: InChI=1S/C12H15N7/c1-2-19-12(15-9-16-19)11-14-4-6-18(11)8-7-17-5-3-13-10-17/h3-6,9-10H,2,7-8H2,1H3
• InChIKey: NNZQCKBUWUAEFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-{1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazol-2-yl}-1H-1,2,4-triazole
• IUPAC Traditional name: 1-ethyl-5-{1-[2-(imidazol-1-yl)ethyl]imidazol-2-yl}-1,2,4-triazole
• Synonyms: 1-ethyl-5-{1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazol-2-yl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.08938743
• LogD (pH = 7.4): 0.41817635
• Log P: 0.4858423
• Molar Refractivity: 103.7431 cm^3
• Polarizability: 26.232239 Å^3
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.45
• LOG S: -1.46
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 5