2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(4-methylmorpholin-2-yl)ethyl]acetamide

• ChemBase编号: 497466
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)NCCC1OCCN(C1)C
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)NCCC1OCCN(C1)C
• InChI: InChI=1S/C16H28N4O2/c1-5-15-12(2)18-20(13(15)3)11-16(21)17-7-6-14-10-19(4)8-9-22-14/h14H,5-11H2,1-4H3,(H,17,21)
• InChIKey: HDHARNJBVYMXAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(4-methylmorpholin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-[2-(4-methylmorpholin-2-yl)ethyl]acetamide
• 别名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(4-methylmorpholin-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.51382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1914353
• LogD (pH = 7.4): 0.2953675
• Log P: 0.50461507
• 摩尔折射率: 98.7775 cm^3
• 极化性: 33.54554 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.16
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6