N-[2-(4-fluorobenzenesulfonyl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 313828
• 分子式: C16H20FN3O3S
• 平均质量: 353.4117032
• 单一同位素质量: 353.12094074
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3O3S/c1-3-9-20-12(2)15(11-19-20)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: MHYOZAMSLDGNIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.753573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.49119
• LogD (pH = 7.4): 1.4912337
• Log P: 1.4912344
• 摩尔折射率: 101.1712 cm^3
• 极化性: 34.35648 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