3-(4-fluorophenyl)-N-[2-(2-methylpropanesulfonyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 753692
• 分子式: C16H20FN3O3S
• 平均质量: 353.4117032
• 单一同位素质量: 353.12094074
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1[nH]nc(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H20FN3O3S/c1-11(2)10-24(22,23)8-7-18-16(21)15-9-14(19-20-15)12-3-5-13(17)6-4-12/h3-6,9,11H,7-8,10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: DRKWHWKYBOEYPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-[2-(2-methylpropanesulfonyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-N-[2-(2-methylpropanesulfonyl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-fluorophenyl)-N-[2-(isobutylsulfonyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.4322405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5236394
• LogD (pH = 7.4): 1.5197946
• Log P: 1.5237099
• 摩尔折射率: 90.3072 cm^3
• 极化性: 35.838074 Å^3
• 极化表面积: 91.92 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: 4
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.47
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 7