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

• ChemBase编号: 466987
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(C(=O)C2CCCCC2)CC1)CC
• Canonical SMILES: CCc1cc(N2CCN(CC2)C(=O)C2CCCCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C21H31N5O/c1-4-18-14-19(26-20(22-18)15(2)16(3)23-26)24-10-12-25(13-11-24)21(27)17-8-6-5-7-9-17/h14,17H,4-13H2,1-3H3
• InChIKey: DBWNWMLEFZJVTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5142057
• LogD (pH = 7.4): 3.5145173
• Log P: 3.5145211
• 摩尔折射率: 117.8301 cm^3
• 极化性: 40.65808 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.88
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3