1-[2-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 534698
• 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(cc1N1CCC(CCN2C(=O)CCC2)CC1)CC
• Canonical SMILES: CCc1cc(N2CCC(CC2)CCN2CCCC2=O)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C21H31N5O/c1-4-18-14-19(26-21(22-18)15(2)16(3)23-26)24-11-7-17(8-12-24)9-13-25-10-5-6-20(25)27/h14,17H,4-13H2,1-3H3
• InChIKey: LITBANYZFKFTIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• 别名: 1-{2-[1-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6346076
• LogD (pH = 7.4): 2.6349201
• Log P: 2.6349242
• 摩尔折射率: 118.4202 cm^3
• 极化性: 40.65814 Å^3
• 极化表面积: 53.74 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: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.31
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5