3-ethyl-4-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 750324
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCCCNS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H24N4O3S/c1-4-15-13(3)16(21-20-15)17(22)18-10-5-11-19-25(23,24)14-8-6-12(2)7-9-14/h6-9,19H,4-5,10-11H2,1-3H3,(H,18,22)(H,20,21)
• InChIKey: YGLXKHZENFHKSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-4-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-4-methyl-N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.387583
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8217607
• LogD (pH = 7.4): 1.8214848
• Log P: 1.8218836
• 摩尔折射率: 98.9078 cm^3
• 极化性: 37.53882 Å^3
• 极化表面积: 103.95 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: 3
• Log P: 1.62
• LOG S: -3.24
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 7