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

• ChemBase编号: 544659
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: n1(nc(c(c1C)C(=O)C)C)Cc1nc(no1)C1COCC1
• Canonical SMILES: CC(=O)c1c(C)nn(c1C)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C14H18N4O3/c1-8-13(10(3)19)9(2)18(16-8)6-12-15-14(17-21-12)11-4-5-20-7-11/h11H,4-7H2,1-3H3
• InChIKey: JIDIQHQUGAPTKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.320347
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.39867747
• LogD (pH = 7.4): 0.39920047
• Log P: 0.39920714
• 摩尔折射率: 88.2812 cm^3
• 极化性: 28.221 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.68
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 4