2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 449615
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CC1C=CS(=O)(=O)C1)C(C)C
• Canonical SMILES: CC(N(C(=O)CC1C=CS(=O)(=O)C1)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C16H25N3O3S/c1-11(2)19(9-15-12(3)17-18(5)13(15)4)16(20)8-14-6-7-23(21,22)10-14/h6-7,11,14H,8-10H2,1-5H3
• InChIKey: MFGWDRIPWSGNDK-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-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-isopropyl-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-isopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.776039
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.119047165
• LogD (pH = 7.4): -0.11700181
• Log P: -0.11697565
• 摩尔折射率: 102.7067 cm^3
• 极化性: 35.280437 Å^3
• 极化表面积: 72.27 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: 0
• Log P: -1.42
• LOG S: -1.78
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 5