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

• ChemBase编号: 752952
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: S1(=O)(=O)CC(NC(=O)c2ccc(n3nc(cc3C)C)cc2)C=C1
• Canonical SMILES: O=C(c1ccc(cc1)n1nc(cc1C)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H17N3O3S/c1-11-9-12(2)19(18-11)15-5-3-13(4-6-15)16(20)17-14-7-8-23(21,22)10-14/h3-9,14H,10H2,1-2H3,(H,17,20)
• InChIKey: HOJTVLZLOSSWHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.173588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5592459
• LogD (pH = 7.4): 0.56054395
• Log P: 0.5605606
• 摩尔折射率: 88.5971 cm^3
• 极化性: 34.347095 Å^3
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.38
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 3