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

• ChemBase编号: 687764
• 分子式: C11H9ClN6O
• 平均质量: 276.68176
• 单一同位素质量: 276.05263662
• SMILES: c1(c2nc(no2)c2nnccc2)n(nc(c1Cl)C)C
• Canonical SMILES: Cn1nc(c(c1c1onc(n1)c1cccnn1)Cl)C
• InChI: InChI=1S/C11H9ClN6O/c1-6-8(12)9(18(2)16-6)11-14-10(17-19-11)7-4-3-5-13-15-7/h3-5H,1-2H3
• InChIKey: GGMIJFXWRPHGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC传统名: 3-[5-(4-chloro-2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-[5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-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): 1.2013024
• LogD (pH = 7.4): 1.2013153
• Log P: 1.2013155
• 摩尔折射率: 102.6984 cm^3
• 极化性: 26.554558 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.93
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 2