2-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyrazine

• ChemBase ID: 778040
• Molecular Formular: C14H13N5
• Molecular Mass: 251.28652
• Monoisotopic Mass: 251.11709544
• SMILES: c1(n(ncn1)CCc1ccccc1)c1nccnc1
• Canonical SMILES: c1ccc(cc1)CCn1ncnc1c1cnccn1
• InChI: InChI=1S/C14H13N5/c1-2-4-12(5-3-1)6-9-19-14(17-11-18-19)13-10-15-7-8-16-13/h1-5,7-8,10-11H,6,9H2
• InChIKey: YYRNTIGRYPRPEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7029955
• LogD (pH = 7.4): 1.7029963
• Log P: 1.7029963
• Molar Refractivity: 93.9189 cm^3
• Polarizability: 27.867344 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.1
• LOG S: -2.83
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4