N-[2-(4-fluorobenzenesulfonyl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 548635
• 分子式: C16H20FN3O3S
• 平均质量: 353.4117032
• 单一同位素质量: 353.12094074
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCCS(=O)(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H20FN3O3S/c1-3-9-20-11-15(12(2)19-20)16(21)18-8-10-24(22,23)14-6-4-13(17)5-7-14/h4-7,11H,3,8-10H2,1-2H3,(H,18,21)
• InChIKey: ZRPNDFUDDKSTMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.480187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4229076
• LogD (pH = 7.4): 1.4230413
• Log P: 1.4230434
• 摩尔折射率: 100.613 cm^3
• 极化性: 34.354942 Å^3
• 极化表面积: 81.06 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: 1
• Log P: 1.89
• LOG S: -3.39
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 7