1-{3,5-dimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 496621
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(c2nc(no2)c2nnc(cc2)C)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C15H15N5O2/c1-7-5-6-11(19-18-7)14-17-15(22-20-14)12-8(2)13(10(4)21)16-9(12)3/h5-6,16H,1-4H3
• InChIKey: PKKYXTVAKSTTPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-2-yl}ethanone
• 别名: 1-{3,5-dimethyl-4-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-2-yl}ethanone

理论计算性质

JChem

• Acid pKa: 11.566907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4460279
• LogD (pH = 7.4): 1.4460199
• Log P: 1.4460455
• 摩尔折射率: 104.3427 cm^3
• 极化性: 30.988995 Å^3
• 极化表面积: 97.56 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: 1
• Log P: 2.41
• LOG S: -3.43
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 3