2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase编号: 335194
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1c(onc1C(C)C)c1cnc(N2C(c3nonc3C)CCC2)cc1
• Canonical SMILES: CC(c1noc(n1)c1ccc(nc1)N1CCCC1c1nonc1C)C
• InChI: InChI=1S/C17H20N6O2/c1-10(2)16-19-17(24-22-16)12-6-7-14(18-9-12)23-8-4-5-13(23)15-11(3)20-25-21-15/h6-7,9-10,13H,4-5,8H2,1-3H3
• InChIKey: RDRRWBUMDLWLLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC传统名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]pyridine
• 别名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-pyrrolidinyl]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4509068
• LogD (pH = 7.4): 3.5185945
• Log P: 3.5195332
• 摩尔折射率: 104.5255 cm^3
• 极化性: 34.553493 Å^3
• 极化表面积: 93.97 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: 7
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.25
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 3