2-{1-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-pyrazol-3-yl}pyrazine

• ChemBase ID: 850430
• Molecular Formular: C15H11N7
• Molecular Mass: 289.29474
• Monoisotopic Mass: 289.10759339
• SMILES: n1n(ccc1c1nccnc1)c1cc(n2cnnc2)ccc1
• Canonical SMILES: c1cnc(cn1)c1ccn(n1)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C15H11N7/c1-2-12(21-10-18-19-11-21)8-13(3-1)22-7-4-14(20-22)15-9-16-5-6-17-15/h1-11H
• InChIKey: CEVNHIVVVSPXHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-pyrazol-3-yl}pyrazine
• IUPAC Traditional name: 2-{1-[3-(1,2,4-triazol-4-yl)phenyl]pyrazol-3-yl}pyrazine
• Synonyms: 2-{1-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-pyrazol-3-yl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8452181
• LogD (pH = 7.4): 0.8453565
• Log P: 0.8453583
• Molar Refractivity: 92.6627 cm^3
• Polarizability: 32.802826 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.74
• LOG S: -1.95
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 3