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

• ChemBase编号: 854110
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c12n(ncc1CN1CCN(c3nc(on3)C(C)C)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCN(CC1)c1noc(n1)C(C)C
• InChI: InChI=1S/C18H25N7O/c1-12(2)17-21-18(22-26-17)24-7-5-23(6-8-24)11-15-10-19-25-14(4)9-13(3)20-16(15)25/h9-10,12H,5-8,11H2,1-4H3
• InChIKey: HSBQCZSJKBVTEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperazine
• IUPAC传统名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperazine
• 别名: 3-{[4-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]methyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5020853
• LogD (pH = 7.4): 2.3518472
• Log P: 2.3869393
• 摩尔折射率: 112.8103 cm^3
• 极化性: 37.22209 Å^3
• 极化表面积: 75.59 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: 6
• 质子供体: 0
• Log P: 0.64
• LOG S: -1.33
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 4