2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 677313
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)NCc1sccc1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C(=O)C)C)NCc1cccs1
• InChI: InChI=1S/C14H17N3O2S/c1-9-14(11(3)18)10(2)17(16-9)8-13(19)15-7-12-5-4-6-20-12/h4-6H,7-8H2,1-3H3,(H,15,19)
• InChIKey: CHGHFOSJBDKZHY-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-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)acetamide
• 别名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.6138735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8212336
• LogD (pH = 7.4): 0.8217493
• Log P: 0.8217561
• 摩尔折射率: 89.4114 cm^3
• 极化性: 29.423132 Å^3
• 极化表面积: 63.99 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: 1
• Log P: 1.84
• LOG S: -3.74
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5