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

• ChemBase编号: 432213
• 分子式: C12H17N3O3S
• 平均质量: 283.34668
• 单一同位素质量: 283.09906242
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CCc1n[nH]c(c1C)C
• Canonical SMILES: O=C(NC1C=CS(=O)(=O)C1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C12H17N3O3S/c1-8-9(2)14-15-11(8)3-4-12(16)13-10-5-6-19(17,18)7-10/h5-6,10H,3-4,7H2,1-2H3,(H,13,16)(H,14,15)
• InChIKey: SYPGEZZBUASXLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.544762
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5406117
• LogD (pH = 7.4): -0.540376
• Log P: -0.5403727
• 摩尔折射率: 72.6011 cm^3
• 极化性: 28.036444 Å^3
• 极化表面积: 91.92 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: 2
• Log P: -0.75
• LOG S: -1.94
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 4