1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine

• ChemBase ID: 518234
• Molecular Formular: C16H21ClN8
• Molecular Mass: 360.84454
• Monoisotopic Mass: 360.15777039
• SMILES: n12c(N3CCN(Cc4c(n(nc4CC)C)Cl)CC3)ccnc1nnc2
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)c1ccnc2n1cnn2)Cl)C
• InChI: InChI=1S/C16H21ClN8/c1-3-13-12(15(17)22(2)21-13)10-23-6-8-24(9-7-23)14-4-5-18-16-20-19-11-25(14)16/h4-5,11H,3,6-10H2,1-2H3
• InChIKey: JJQDGHRGXSKMAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.9374414
• LogD (pH = 7.4): 0.13065554
• Log P: 0.19459221
• Molar Refractivity: 112.2781 cm^3
• Polarizability: 36.39105 Å^3
• Polar Surface Area: 67.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.74
• LOG S: -1.46
• Polar Surface Area: 67.38 Å^2
• Rotatable Bonds: 4