2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 678316
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)CC1C=CS(=O)(=O)C1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)CC1C=CS(=O)(=O)C1)c1ccccc1
• InChI: InChI=1S/C18H21N3O3S/c1-3-16-13(2)18(21(20-16)15-7-5-4-6-8-15)19-17(22)11-14-9-10-25(23,24)12-14/h4-10,14H,3,11-12H2,1-2H3,(H,19,22)
• InChIKey: LLPPQWFIONKNJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)acetamide
• 别名: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.404204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9405133
• LogD (pH = 7.4): 1.9407032
• Log P: 1.940706
• 摩尔折射率: 98.8184 cm^3
• 极化性: 38.228146 Å^3
• 极化表面积: 81.06 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: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.32
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 5