N-[2-(4-fluorobenzenesulfonyl)ethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 525912
• 分子式: C17H22FN3O3S
• 平均质量: 367.4382832
• 单一同位素质量: 367.1365908
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)NCCS(=O)(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H22FN3O3S/c1-12(2)10-14-11-16(21(3)20-14)17(22)19-8-9-25(23,24)15-6-4-13(18)5-7-15/h4-7,11-12H,8-10H2,1-3H3,(H,19,22)
• InChIKey: OQHCTPLBEVPWPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.425453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8957498
• LogD (pH = 7.4): 1.8958366
• Log P: 1.8958377
• 摩尔折射率: 104.9944 cm^3
• 极化性: 36.183365 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: 1.62
• LOG S: -3.26
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 7