2-[5-(1-ethyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 442812
• 分子式: C12H11N5O
• 平均质量: 241.24864
• 单一同位素质量: 241.09636
• SMILES: n1c(noc1c1cn(nc1)CC)c1ncccc1
• Canonical SMILES: CCn1ncc(c1)c1onc(n1)c1ccccn1
• InChI: InChI=1S/C12H11N5O/c1-2-17-8-9(7-14-17)12-15-11(16-18-12)10-5-3-4-6-13-10/h3-8H,2H2,1H3
• InChIKey: FPZRMKBNJQPKEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-ethyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 2-[5-(1-ethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 2-[5-(1-ethyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.046162
• LogD (pH = 7.4): 2.0461755
• Log P: 2.0461757
• 摩尔折射率: 98.3099 cm^3
• 极化性: 25.535984 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.1
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 3