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

• ChemBase编号: 628039
• 分子式: C16H11ClN6O
• 平均质量: 338.75114
• 单一同位素质量: 338.06828668
• SMILES: n1c(noc1c1cc(n2nccc2)ccc1Cl)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1cc(ccc1Cl)n1cccn1
• InChI: InChI=1S/C16H11ClN6O/c1-10-3-6-14(21-20-10)15-19-16(24-22-15)12-9-11(4-5-13(12)17)23-8-2-7-18-23/h2-9H,1H3
• InChIKey: XGCKRGIYPALFLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-chloro-5-(1H-pyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• IUPAC传统名: 3-{5-[2-chloro-5-(pyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• 别名: 3-{5-[2-chloro-5-(1H-pyrazol-1-yl)phenyl]-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): 2.9771895
• LogD (pH = 7.4): 2.977263
• Log P: 2.977264
• 摩尔折射率: 112.2792 cm^3
• 极化性: 34.953907 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: 2.63
• LOG S: -3.92
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 3