5-methyl-2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole

• ChemBase编号: 594284
• 分子式: C15H11N5O
• 平均质量: 277.28074
• 单一同位素质量: 277.09636
• SMILES: n1c(noc1c1[nH]c2c(c1)cc(cc2)C)c1nnccc1
• Canonical SMILES: Cc1ccc2c(c1)cc([nH]2)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C15H11N5O/c1-9-4-5-11-10(7-9)8-13(17-11)15-18-14(20-21-15)12-3-2-6-16-19-12/h2-8,17H,1H3
• InChIKey: SHPGLFJVMWIPJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole
• IUPAC传统名: 5-methyl-2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole
• 别名: 5-methyl-2-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-1H-indole

理论计算性质

JChem

• Acid pKa: 12.051164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7126765
• LogD (pH = 7.4): 2.71267
• Log P: 2.7126784
• 摩尔折射率: 100.5264 cm^3
• 极化性: 31.215279 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.03
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 2