3-[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

• ChemBase编号: 696060
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: c1(c2nc(no2)c2nnc(cc2)C)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)c1onc(n1)c1ccc(nn1)C)C
• InChI: InChI=1S/C13H14N6O/c1-4-19-7-10(9(3)17-19)13-14-12(18-20-13)11-6-5-8(2)15-16-11/h5-7H,4H2,1-3H3
• InChIKey: XGSJTEZGLJYAFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• IUPAC传统名: 3-[5-(1-ethyl-3-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• 别名: 3-[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3118525
• LogD (pH = 7.4): 1.3120098
• Log P: 1.3120118
• 摩尔折射率: 107.3562 cm^3
• 极化性: 28.19162 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