1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine

• ChemBase ID: 557442
• Molecular Formular: C15H21N9
• Molecular Mass: 327.38754
• Monoisotopic Mass: 327.19199172
• SMILES: n12c(ncn2)nc(cc1N1CCN(Cc2ncnn2CC)CC1)C
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)c1cc(C)nc2n1ncn2
• InChI: InChI=1S/C15H21N9/c1-3-23-13(16-10-18-23)9-21-4-6-22(7-5-21)14-8-12(2)20-15-17-11-19-24(14)15/h8,10-11H,3-7,9H2,1-2H3
• InChIKey: CLUKBXCUPAIXGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC Traditional name: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine
• Synonyms: 7-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.08913627
• LogD (pH = 7.4): 0.27677798
• Log P: 0.28416514
• Molar Refractivity: 114.6941 cm^3
• Polarizability: 33.58155 Å^3
• Polar Surface Area: 80.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.07
• LOG S: -1.83
• Polar Surface Area: 80.27 Å^2
• Rotatable Bonds: 4