1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 668656
• 分子式: C15H16N8O2
• 平均质量: 340.33994
• 单一同位素质量: 340.13962179
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)CCn2nnnc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)CCn1cnnn1
• InChI: InChI=1S/C15H16N8O2/c24-13(6-9-22-10-17-20-21-22)23-8-3-5-12(23)15-18-14(19-25-15)11-4-1-2-7-16-11/h1-2,4,7,10,12H,3,5-6,8-9H2
• InChIKey: MUGOAIVKTCGSJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 2-(5-{1-[3-(1H-tetrazol-1-yl)propanoyl]-2-pyrrolidinyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.4522459
• LogD (pH = 7.4): 0.45224604
• Log P: 0.45224607
• 摩尔折射率: 110.6584 cm^3
• 极化性: 32.96137 Å^3
• 极化表面积: 115.72 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: 8
• 质子供体: 0
• Log P: -0.19
• LOG S: -2.83
• 极化表面积: 115.72 Å^2
• 可自由旋转的化学键: 5