2-(4-chlorophenyl)-2-hydroxy-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

• ChemBase ID: 734509
• Molecular Formular: C15H13ClN6O2
• Molecular Mass: 344.75572
• Monoisotopic Mass: 344.07885137
• SMILES: c1(nc([nH]n1)CNC(=O)C(c1ccc(cc1)Cl)O)c1nccnc1
• Canonical SMILES: O=C(C(c1ccc(cc1)Cl)O)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C15H13ClN6O2/c16-10-3-1-9(2-4-10)13(23)15(24)19-8-12-20-14(22-21-12)11-7-17-5-6-18-11/h1-7,13,23H,8H2,(H,19,24)(H,20,21,22)
• InChIKey: PYNWTRQHQCZBIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-hydroxy-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide
• IUPAC Traditional name: 2-(4-chlorophenyl)-2-hydroxy-N-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}acetamide
• Synonyms: 2-(4-chlorophenyl)-2-hydroxy-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246528
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.74988
• LogD (pH = 7.4): 0.6945586
• Log P: 0.75063634
• Molar Refractivity: 97.7539 cm^3
• Polarizability: 33.624603 Å^3
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.35
• LOG S: -2.87
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 5