N-{1-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-1H-pyrazol-4-yl}-2-(phenylsulfanyl)acetamide

• ChemBase编号: 423892
• 分子式: C17H20N4O2S2
• 平均质量: 376.4963
• 单一同位素质量: 376.1027679
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)N1CCSCC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCSCC1)CSc1ccccc1
• InChI: InChI=1S/C17H20N4O2S2/c22-16(13-25-15-4-2-1-3-5-15)19-14-10-18-21(11-14)12-17(23)20-6-8-24-9-7-20/h1-5,10-11H,6-9,12-13H2,(H,19,22)
• InChIKey: RXVSXERZSQTCOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-1H-pyrazol-4-yl}-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-{1-[2-oxo-2-(thiomorpholin-4-yl)ethyl]pyrazol-4-yl}-2-(phenylsulfanyl)acetamide
• 别名: N-{1-[2-oxo-2-(4-thiomorpholinyl)ethyl]-1H-pyrazol-4-yl}-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.537802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1098084
• LogD (pH = 7.4): 1.1097957
• Log P: 1.109826
• 摩尔折射率: 115.2901 cm^3
• 极化性: 39.263924 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 2.15
• LOG S: -4.19
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6