3-phenoxy-1-(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)propan-1-one

• ChemBase编号: 752169
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n12c(N3CCN(C(=O)CCOc4ccccc4)CC3)ccnc1nnc2
• Canonical SMILES: O=C(N1CCN(CC1)c1ccnc2n1cnn2)CCOc1ccccc1
• InChI: InChI=1S/C18H20N6O2/c25-17(7-13-26-15-4-2-1-3-5-15)23-11-9-22(10-12-23)16-6-8-19-18-21-20-14-24(16)18/h1-6,8,14H,7,9-13H2
• InChIKey: QTPKNBKLJCARMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenoxy-1-(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)propan-1-one
• IUPAC传统名: 3-phenoxy-1-(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)propan-1-one
• 别名: 5-[4-(3-phenoxypropanoyl)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): -0.12802295
• LogD (pH = 7.4): -0.12789331
• Log P: -0.12789166
• 摩尔折射率: 99.6705 cm^3
• 极化性: 36.337036 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.15
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5