2-{4-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]morpholin-3-yl}-N-phenylacetamide

• ChemBase编号: 472801
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1C(CC(=O)Nc2ccccc2)COCC1
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCOCC1CC(=O)Nc1ccccc1
• InChI: InChI=1S/C17H22N4O4S/c1-2-20-12-16(11-18-20)26(23,24)21-8-9-25-13-15(21)10-17(22)19-14-6-4-3-5-7-14/h3-7,11-12,15H,2,8-10,13H2,1H3,(H,19,22)
• InChIKey: JHRIJQWPQWUSFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]morpholin-3-yl}-N-phenylacetamide
• IUPAC传统名: 2-[4-(1-ethylpyrazol-4-ylsulfonyl)morpholin-3-yl]-N-phenylacetamide
• 别名: 2-{4-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3-morpholinyl}-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 14.1232195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8018587
• LogD (pH = 7.4): 0.80186117
• Log P: 0.8018613
• 摩尔折射率: 109.4673 cm^3
• 极化性: 37.899094 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.93
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5