N-(2-methanesulfonylethyl)-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 726872
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)C)C(=O)NCCS(=O)(=O)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCS(=O)(=O)C
• InChI: InChI=1S/C14H17N3O3S/c1-10-3-5-11(6-4-10)12-9-13(17-16-12)14(18)15-7-8-21(2,19)20/h3-6,9H,7-8H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: FXQDCDXXMCPCBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methanesulfonylethyl)-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-methanesulfonylethyl)-5-(4-methylphenyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(4-methylphenyl)-N-[2-(methylsulfonyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.439342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4978669
• LogD (pH = 7.4): 0.4940848
• Log P: 0.4979369
• 摩尔折射率: 81.4708 cm^3
• 极化性: 32.391068 Å^3
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.69
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 5