2-methanesulfonyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)acetamide

• ChemBase编号: 729451
• 分子式: C12H21N3O3S
• 平均质量: 287.37844
• 单一同位素质量: 287.13036255
• SMILES: S(=O)(=O)(CC(=O)N(Cc1cn(nc1)C)CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)CS(=O)(=O)C)Cc1cnn(c1)C)C
• InChI: InChI=1S/C12H21N3O3S/c1-10(2)6-15(12(16)9-19(4,17)18)8-11-5-13-14(3)7-11/h5,7,10H,6,8-9H2,1-4H3
• InChIKey: PLJNKFHUIGNSAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-methanesulfonyl-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(methylsulfonyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.534678
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3298555
• LogD (pH = 7.4): -0.3600684
• Log P: -0.3293749
• 摩尔折射率: 85.2444 cm^3
• 极化性: 29.068024 Å^3
• 极化表面积: 72.27 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: 0
• Log P: -0.23
• LOG S: -3.46
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 6