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

• ChemBase编号: 550656
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: c1(c2nc(no2)c2nnccc2)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)c1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C13H14N6O/c1-4-19-9(3)11(8(2)17-19)13-15-12(18-20-13)10-6-5-7-14-16-10/h5-7H,4H2,1-3H3
• InChIKey: LNKGFQKNCQHZLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2673246
• LogD (pH = 7.4): 1.2678028
• Log P: 1.2678089
• 摩尔折射率: 107.9144 cm^3
• 极化性: 28.190353 Å^3
• 极化表面积: 82.52 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: 6
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.81
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 3