1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(2,2,2-trifluoroethyl)piperazine

• ChemBase编号: 587739
• 分子式: C16H22F3N5
• 平均质量: 341.3745896
• 单一同位素质量: 341.18273039
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(CC(F)(F)F)CC1)CC
• Canonical SMILES: CCc1cc(N2CCN(CC2)CC(F)(F)F)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H22F3N5/c1-4-13-9-14(24-15(20-13)11(2)12(3)21-24)23-7-5-22(6-8-23)10-16(17,18)19/h9H,4-8,10H2,1-3H3
• InChIKey: XBXDPPRVIXFSNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(2,2,2-trifluoroethyl)piperazine
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(2,2,2-trifluoroethyl)piperazine
• 别名: 5-ethyl-2,3-dimethyl-7-[4-(2,2,2-trifluoroethyl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

Provided by Chembridge

• Log P: 3.61
• LOG S: -3.76
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 97.8068 cm^3
• 极化性: 31.765545 Å^3
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1288173
• LogD (pH = 7.4): 3.1292157
• Log P: 3.129221