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

• ChemBase编号: 775654
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCNCC1)CC
• Canonical SMILES: CCc1cc(N2CCNCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C14H21N5/c1-4-12-9-13(18-7-5-15-6-8-18)19-14(16-12)10(2)11(3)17-19/h9,15H,4-8H2,1-3H3
• InChIKey: XXOFHZLKLRYCEN-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}piperazine
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• 别名: 5-ethyl-2,3-dimethyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2089893
• LogD (pH = 7.4): 0.31537357
• Log P: 1.7910767
• 摩尔折射率: 87.062 cm^3
• 极化性: 28.810383 Å^3
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -1.47
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 2