2-methoxy-3-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrazine

• ChemBase ID: 792501
• Molecular Formular: C13H19N7O
• Molecular Mass: 289.33626
• Monoisotopic Mass: 289.16510826
• SMILES: c1(N2CCN(CCn3ncnc3)CC2)c(nccn1)OC
• Canonical SMILES: COc1nccnc1N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C13H19N7O/c1-21-13-12(15-2-3-16-13)19-7-4-18(5-8-19)6-9-20-11-14-10-17-20/h2-3,10-11H,4-9H2,1H3
• InChIKey: UBBDOWHKTPIOBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.2802773
• LogD (pH = 7.4): -0.036248583
• Log P: 0.06736948
• Molar Refractivity: 91.4796 cm^3
• Polarizability: 29.52875 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.67
• LOG S: -0.88
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 5