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

• ChemBase编号: 643837
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(C#N)CC1)CC
• Canonical SMILES: CCc1cc(N2CCC(CC2)C#N)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H21N5/c1-4-14-9-15(20-7-5-13(10-17)6-8-20)21-16(18-14)11(2)12(3)19-21/h9,13H,4-8H2,1-3H3
• InChIKey: QTBQGGOONUCFHS-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}piperidine-4-carbonitrile
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-4-carbonitrile
• 别名: 1-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4577482
• LogD (pH = 7.4): 2.4580605
• Log P: 2.4580646
• 摩尔折射率: 93.6678 cm^3
• 极化性: 30.81199 Å^3
• 极化表面积: 57.22 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: 0
• Log P: 2.1
• LOG S: -3.33
• 极化表面积: 57.22 Å^2
• 可自由旋转的化学键: 2