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

• ChemBase编号: 716456
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N(C(c1sccc1)C)C
• Canonical SMILES: O=C(N(C(c1cccs1)C)C)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C16H21N3O2S/c1-10-16(13(4)20)12(3)19(17-10)9-15(21)18(5)11(2)14-7-6-8-22-14/h6-8,11H,9H2,1-5H3
• InChIKey: LNGYBMJGXFRVNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4614848
• LogD (pH = 7.4): 1.4620006
• Log P: 1.4620073
• 摩尔折射率: 98.7269 cm^3
• 极化性: 33.089836 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.26
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5