1-(3,5-dimethyl-1-{1-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl}-1H-pyrazol-4-yl)ethan-1-one

• ChemBase编号: 452998
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1(nc(c(c1C)C(=O)C)C)C(Cc1nc(no1)c1nnccc1)C
• Canonical SMILES: CC(=O)c1c(C)nn(c1C)C(Cc1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C16H18N6O2/c1-9(22-11(3)15(12(4)23)10(2)20-22)8-14-18-16(21-24-14)13-6-5-7-17-19-13/h5-7,9H,8H2,1-4H3
• InChIKey: KFTMBWNUAMLAKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.324186
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8310047
• LogD (pH = 7.4): 0.83158803
• Log P: 0.8315955
• 摩尔折射率: 111.5248 cm^3
• 极化性: 33.029083 Å^3
• 极化表面积: 99.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.96
• 极化表面积: 99.59 Å^2
• 可自由旋转的化学键: 5