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

• ChemBase编号: 605068
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: c1(c2nc(no2)c2nnc(cc2)C)n(nc(c1)C)CCOCC
• Canonical SMILES: CCOCCn1nc(cc1c1onc(n1)c1ccc(nn1)C)C
• InChI: InChI=1S/C15H18N6O2/c1-4-22-8-7-21-13(9-11(3)19-21)15-16-14(20-23-15)12-6-5-10(2)17-18-12/h5-6,9H,4,7-8H2,1-3H3
• InChIKey: FGOUZCBZZWJDPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0685046
• LogD (pH = 7.4): 1.0685725
• Log P: 1.0685735
• 摩尔折射率: 118.2772 cm^3
• 极化性: 32.572136 Å^3
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.61
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 6