5-phenyl-3-[4-(pyrazin-2-yl)piperazin-1-yl]-1,2,4-triazine

• ChemBase ID: 767268
• Molecular Formular: C17H17N7
• Molecular Mass: 319.36378
• Monoisotopic Mass: 319.15454358
• SMILES: c1(nc(cnn1)c1ccccc1)N1CCN(c2nccnc2)CC1
• Canonical SMILES: c1ccc(cc1)c1cnnc(n1)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C17H17N7/c1-2-4-14(5-3-1)15-12-20-22-17(21-15)24-10-8-23(9-11-24)16-13-18-6-7-19-16/h1-7,12-13H,8-11H2
• InChIKey: CQHIQBNXMJOAFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-3-[4-(pyrazin-2-yl)piperazin-1-yl]-1,2,4-triazine
• IUPAC Traditional name: 5-phenyl-3-[4-(pyrazin-2-yl)piperazin-1-yl]-1,2,4-triazine
• Synonyms: 5-phenyl-3-[4-(2-pyrazinyl)-1-piperazinyl]-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.7870198
• LogD (pH = 7.4): 1.787221
• Log P: 1.7872236
• Molar Refractivity: 94.2727 cm^3
• Polarizability: 35.328003 Å^3
• Polar Surface Area: 70.93 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: 1.54
• LOG S: -3.6
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 3