2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 855905
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)NCCc1cn(nc1)C
• Canonical SMILES: O=C(CN1C(=O)c2c(C1=O)cccc2)NCCc1cnn(c1)C
• InChI: InChI=1S/C16H16N4O3/c1-19-9-11(8-18-19)6-7-17-14(21)10-20-15(22)12-4-2-3-5-13(12)16(20)23/h2-5,8-9H,6-7,10H2,1H3,(H,17,21)
• InChIKey: JZZSHKDSAIPVIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(1,3-dioxoisoindol-2-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.597678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25270826
• LogD (pH = 7.4): 0.25280893
• Log P: 0.25281024
• 摩尔折射率: 95.286 cm^3
• 极化性: 30.928434 Å^3
• 极化表面积: 84.3 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: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -3.57
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5