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

• ChemBase编号: 485178
• 分子式: C13H19N3O2S
• 平均质量: 281.37386
• 单一同位素质量: 281.11979786
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)NC1CCSC1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C(=O)C)C)NC1CSCC1
• InChI: InChI=1S/C13H19N3O2S/c1-8-13(10(3)17)9(2)16(15-8)6-12(18)14-11-4-5-19-7-11/h11H,4-7H2,1-3H3,(H,14,18)
• InChIKey: DWOCDIPUDCWIJE-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-(thiolan-3-yl)acetamide
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(thiolan-3-yl)acetamide
• 别名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(tetrahydro-3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.760791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1793279
• LogD (pH = 7.4): -0.17881192
• Log P: -0.17880532
• 摩尔折射率: 87.6506 cm^3
• 极化性: 29.023394 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -3.54
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4