N-[2-(2-methylpropanesulfonyl)ethyl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 757263
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1[nH]nc(c1)c1ccccn1)C
• InChI: InChI=1S/C15H20N4O3S/c1-11(2)10-23(21,22)8-7-17-15(20)14-9-13(18-19-14)12-5-3-4-6-16-12/h3-6,9,11H,7-8,10H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: DMZUNFZIWWBWPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methylpropanesulfonyl)ethyl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2-methylpropanesulfonyl)ethyl]-5-(pyridin-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(isobutylsulfonyl)ethyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.857873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.548981
• LogD (pH = 7.4): 0.53468055
• Log P: 0.5491858
• 摩尔折射率: 87.5619 cm^3
• 极化性: 35.27329 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.56
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 7