2-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}pyrazine

• ChemBase ID: 338409
• Molecular Formular: C13H19N7
• Molecular Mass: 273.33686
• Monoisotopic Mass: 273.17019364
• SMILES: c1(ncnn1CC)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C13H19N7/c1-2-20-13(16-11-17-20)10-18-5-7-19(8-6-18)12-9-14-3-4-15-12/h3-4,9,11H,2,5-8,10H2,1H3
• InChIKey: FSESJBVFQQROTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.27505296
• LogD (pH = 7.4): -0.021112766
• Log P: -0.01669013
• Molar Refractivity: 89.3021 cm^3
• Polarizability: 28.815855 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.37
• LOG S: -0.5
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 4