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

• ChemBase编号: 749232
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)NCCS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)c1[nH]nc(c1C)c1ccccc1
• InChI: InChI=1S/C15H19N3O3S/c1-3-22(20,21)10-9-16-15(19)14-11(2)13(17-18-14)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: PELHGUABJRGTCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.821673
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0069141
• LogD (pH = 7.4): 1.0067735
• Log P: 1.006934
• 摩尔折射率: 86.1364 cm^3
• 极化性: 34.231663 Å^3
• 极化表面积: 91.92 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: 2
• Log P: 0.46
• LOG S: -1.94
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 6