2-(5-acetylthiophen-3-yl)-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 563236
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: n1(c(NC(=O)Cc2cc(sc2)C(=O)C)ccn1)C(C(C)C)C
• Canonical SMILES: O=C(Nc1ccnn1C(C(C)C)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H21N3O2S/c1-10(2)11(3)19-15(5-6-17-19)18-16(21)8-13-7-14(12(4)20)22-9-13/h5-7,9-11H,8H2,1-4H3,(H,18,21)
• InChIKey: JNFJCLZYDSQZGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.396822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.69378
• LogD (pH = 7.4): 2.693853
• Log P: 2.693854
• 摩尔折射率: 99.2553 cm^3
• 极化性: 33.16546 Å^3
• 极化表面积: 63.99 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: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.41
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6