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

• ChemBase编号: 754346
• 分子式: C12H11ClN6O
• 平均质量: 290.70834
• 单一同位素质量: 290.06828668
• SMILES: c1(nn(c(c1Cl)C)C)c1nc(no1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C12H11ClN6O/c1-6-4-5-8(16-15-6)11-14-12(20-18-11)10-9(13)7(2)19(3)17-10/h4-5H,1-3H3
• InChIKey: LVFDPWBMIAINCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• IUPAC传统名: 3-[5-(4-chloro-1,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• 别名: 3-[5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-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): 1.8693085
• LogD (pH = 7.4): 1.8693259
• Log P: 1.869326
• 摩尔折射率: 107.5986 cm^3
• 极化性: 28.31802 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: 1.29
• LOG S: -2.42
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 2