N-[2-(ethanesulfonyl)ethyl]-1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 712159
• 分子式: C12H21N3O3S
• 平均质量: 287.37844
• 单一同位素质量: 287.13036255
• SMILES: c1(c(nn(c1C)CC)C)C(=O)NCCS(=O)(=O)CC
• Canonical SMILES: CCn1nc(c(c1C)C(=O)NCCS(=O)(=O)CC)C
• InChI: InChI=1S/C12H21N3O3S/c1-5-15-10(4)11(9(3)14-15)12(16)13-7-8-19(17,18)6-2/h5-8H2,1-4H3,(H,13,16)
• InChIKey: HBNPTRILQCHZQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethanesulfonyl)ethyl]-1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(ethanesulfonyl)ethyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
• 别名: 1-ethyl-N-[2-(ethylsulfonyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.830617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64860964
• LogD (pH = 7.4): -0.64815456
• Log P: -0.6481486
• 摩尔折射率: 86.1593 cm^3
• 极化性: 28.718672 Å^3
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.9
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 6