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

• ChemBase编号: 364104
• 分子式: C16H20FN3O3S
• 平均质量: 353.4117032
• 单一同位素质量: 353.12094074
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)CCNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C16H20FN3O3S/c1-11(2)14-10-15(20(3)19-14)16(21)18-8-9-24(22,23)13-6-4-12(17)5-7-13/h4-7,10-11H,8-9H2,1-3H3,(H,18,21)
• InChIKey: QTVDFKCCOQWMQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7071595
• LogD (pH = 7.4): 1.7072352
• Log P: 1.7072362
• 摩尔折射率: 100.4193 cm^3
• 极化性: 34.35581 Å^3
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.416453

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.7
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 6