5-fluoro-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-methylbenzene-1-sulfonamide

• ChemBase编号: 649705
• 分子式: C20H22FN3O3S
• 平均质量: 403.4703832
• 单一同位素质量: 403.1365908
• SMILES: S(=O)(=O)(c1cc(ccc1C)F)NC(c1c(n(nc1)c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NS(=O)(=O)c1cc(F)ccc1C)C
• InChI: InChI=1S/C20H22FN3O3S/c1-13-5-6-16(21)11-20(13)28(25,26)23-14(2)19-12-22-24(15(19)3)17-7-9-18(27-4)10-8-17/h5-12,14,23H,1-4H3
• InChIKey: RXNLCVBURCOPOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-methylbenzene-1-sulfonamide
• IUPAC传统名: 5-fluoro-N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}-2-methylbenzenesulfonamide
• 别名: 5-fluoro-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.506024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.727702
• LogD (pH = 7.4): 3.7248304
• Log P: 3.7278328
• 摩尔折射率: 107.3762 cm^3
• 极化性: 41.667236 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.46
• LOG S: -4.81
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4