1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine

• ChemBase ID: 329753
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: n12c(N3CCN(Cc4cc5c(OCO5)cc4)CC3)ccnc1nnc2
• Canonical SMILES: C1Oc2c(O1)cc(cc2)CN1CCN(CC1)c1ccnc2n1cnn2
• InChI: InChI=1S/C17H18N6O2/c1-2-14-15(25-12-24-14)9-13(1)10-21-5-7-22(8-6-21)16-3-4-18-17-20-19-11-23(16)17/h1-4,9,11H,5-8,10,12H2
• InChIKey: HTCQGMFBBPQFKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.3743242
• LogD (pH = 7.4): 0.05988578
• Log P: 0.23900427
• Molar Refractivity: 95.1173 cm^3
• Polarizability: 34.753548 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.77
• LOG S: -1.32
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3