1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 595402
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(c2nc(no2)C(C)C)CCC1)CC
• Canonical SMILES: CCc1cc(N2CCCC(C2)c2onc(n2)C(C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H28N6O/c1-6-16-10-17(26-19(21-16)13(4)14(5)23-26)25-9-7-8-15(11-25)20-22-18(12(2)3)24-27-20/h10,12,15H,6-9,11H2,1-5H3
• InChIKey: PUZJQPQTUGFXAN-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}-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 5-ethyl-7-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2,3-dimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.56209
• LogD (pH = 7.4): 4.562402
• Log P: 4.562406
• 摩尔折射率: 116.8314 cm^3
• 极化性: 39.212032 Å^3
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.64
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 4