1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine

• ChemBase ID: 327709
• Molecular Formular: C17H18F2N6O
• Molecular Mass: 360.3612264
• Monoisotopic Mass: 360.15101567
• SMILES: n12c(N3CCN(Cc4c(c(ccc4OC)F)F)CC3)ccnc1nnc2
• Canonical SMILES: COc1ccc(c(c1CN1CCN(CC1)c1ccnc2n1cnn2)F)F
• InChI: InChI=1S/C17H18F2N6O/c1-26-14-3-2-13(18)16(19)12(14)10-23-6-8-24(9-7-23)15-4-5-20-17-22-21-11-25(15)17/h2-5,11H,6-10H2,1H3
• InChIKey: OHHSXGYJTHBEGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• IUPAC Traditional name: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• Synonyms: 5-[4-(2,3-difluoro-6-methoxybenzyl)piperazin-1-yl][1,2,4]triazolo[4,3-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.15550315
• LogD (pH = 7.4): 0.72806436
• Log P: 0.7435034
• Molar Refractivity: 96.2464 cm^3
• Polarizability: 34.221752 Å^3
• Polar Surface Area: 58.79 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: 0.96
• LOG S: -1.64
• Polar Surface Area: 58.79 Å^2
• Rotatable Bonds: 4