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

• ChemBase编号: 690826
• 分子式: C10H13N3O3S
• 平均质量: 255.29352
• 单一同位素质量: 255.06776229
• SMILES: c1(c(n(nc1)C)C)C(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: O=C(c1cnn(c1C)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C10H13N3O3S/c1-7-9(5-11-13(7)2)10(14)12-8-3-4-17(15,16)6-8/h3-5,8H,6H2,1-2H3,(H,12,14)
• InChIKey: VGQRGXGIHSFPAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8616905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2288156
• LogD (pH = 7.4): -1.2287688
• Log P: -1.2287681
• 摩尔折射率: 74.5473 cm^3
• 极化性: 24.18461 Å^3
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.1
• LOG S: -1.43
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 2