2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-methyl-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 794775
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(c(nn(c1C)C)C)C(N(C(=O)CN1C(=O)C(=O)N(CC1)CC)C)C
• Canonical SMILES: CCN1CCN(C(=O)C1=O)CC(=O)N(C(c1c(C)nn(c1C)C)C)C
• InChI: InChI=1S/C17H27N5O3/c1-7-21-8-9-22(17(25)16(21)24)10-14(23)19(5)12(3)15-11(2)18-20(6)13(15)4/h12H,7-10H2,1-6H3
• InChIKey: PNQHUUIIRJXUGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-methyl-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-methyl-N-[1-(trimethylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-methyl-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.413141
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.78140885
• LogD (pH = 7.4): -0.77944213
• Log P: -0.779417
• 摩尔折射率: 105.8256 cm^3
• 极化性: 35.639576 Å^3
• 极化表面积: 78.75 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: 4
• 质子供体: 0
• Log P: -1.36
• LOG S: -1.9
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5