4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)benzamide

• ChemBase编号: 710961
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: S1(=O)(=O)CC(NC(=O)c2ccc(Cn3nc(cc3C)C)cc2)C=C1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nc(cc1C)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H19N3O3S/c1-12-9-13(2)20(19-12)10-14-3-5-15(6-4-14)17(21)18-16-7-8-24(22,23)11-16/h3-9,16H,10-11H2,1-2H3,(H,18,21)
• InChIKey: DKBGKTAPPORGLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(1,1-dioxido-2,3-dihydro-3-thienyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.971879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62430716
• LogD (pH = 7.4): 0.62704027
• Log P: 0.6270752
• 摩尔折射率: 103.7514 cm^3
• 极化性: 35.444218 Å^3
• 极化表面积: 81.06 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: 0.56
• LOG S: -2.2
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 4