N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-oxo-2-(thiophen-2-yl)acetamide

• ChemBase编号: 547973
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)C(=O)c1sccc1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)C(=O)c1cccs1)C)CC
• InChI: InChI=1S/C15H19N3O2S/c1-4-11(5-2)18-13(9-10(3)17-18)16-15(20)14(19)12-7-6-8-21-12/h6-9,11H,4-5H2,1-3H3,(H,16,20)
• InChIKey: YMHOKYRMDPBRMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-oxo-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2-oxo-2-(thiophen-2-yl)acetamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-2-oxo-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.962733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3041065
• LogD (pH = 7.4): 3.304602
• Log P: 3.3046198
• 摩尔折射率: 94.3865 cm^3
• 极化性: 31.254988 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: 3.01
• LOG S: -3.99
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6