2-methyl-5-(3-methyl-1H-1,2,4-triazol-5-yl)pyrazine

• ChemBase ID: 816364
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: c1(nc(n[nH]1)C)c1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)c1[nH]nc(n1)C
• InChI: InChI=1S/C8H9N5/c1-5-3-10-7(4-9-5)8-11-6(2)12-13-8/h3-4H,1-2H3,(H,11,12,13)
• InChIKey: JEVOKJIPDFHMFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(3-methyl-1H-1,2,4-triazol-5-yl)pyrazine
• IUPAC Traditional name: 2-methyl-5-(5-methyl-2H-1,2,4-triazol-3-yl)pyrazine
• Synonyms: 2-methyl-5-(3-methyl-1H-1,2,4-triazol-5-yl)pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.334786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32059607
• LogD (pH = 7.4): 0.27489272
• Log P: 0.32121876
• Molar Refractivity: 58.5512 cm^3
• Polarizability: 18.275928 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.47
• LOG S: -0.89
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 1