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

• ChemBase编号: 617244
• 分子式: C12H17N3O3S
• 平均质量: 283.34668
• 单一同位素质量: 283.09906242
• SMILES: c1(C(=O)NC2CS(=O)(=O)C=C2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H17N3O3S/c1-3-5-15-7-11(9(2)14-15)12(16)13-10-4-6-19(17,18)8-10/h4,6-7,10H,3,5,8H2,1-2H3,(H,13,16)
• InChIKey: NFQUFBFXDWXCHR-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)-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.586584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4177642
• LogD (pH = 7.4): -0.41763082
• Log P: -0.41762885
• 摩尔折射率: 83.2617 cm^3
• 极化性: 27.832695 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: -0.03
• LOG S: -2.55
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 4