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

• ChemBase编号: 751931
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12n(ncc1CN1CCC(Cc3nc(on3)C3CC3)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C20H26N6O/c1-13-9-14(2)26-19(22-13)17(11-21-26)12-25-7-5-15(6-8-25)10-18-23-20(27-24-18)16-3-4-16/h9,11,15-16H,3-8,10,12H2,1-2H3
• InChIKey: FJRQUFMOSIRHLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidine
• IUPAC传统名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidine
• 别名: 3-({4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-5,7-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): 0.2999261
• LogD (pH = 7.4): 2.0625014
• Log P: 2.6991613
• 摩尔折射率: 115.5092 cm^3
• 极化性: 38.95235 Å^3
• 极化表面积: 72.35 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: 6
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.77
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5