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

• ChemBase编号: 327709
• 分子式: C17H18F2N6O
• 平均质量: 360.3612264
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• IUPAC传统名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• 别名: 5-[4-(2,3-difluoro-6-methoxybenzyl)piperazin-1-yl][1,2,4]triazolo[4,3-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.15550315
• LogD (pH = 7.4): 0.72806436
• Log P: 0.7435034
• 摩尔折射率: 96.2464 cm^3
• 极化性: 34.221752 Å^3
• 极化表面积: 58.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.96
• LOG S: -1.64
• 极化表面积: 58.79 Å^2
• 可自由旋转的化学键: 4