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

• ChemBase编号: 640482
• 分子式: C20H20F3N3O3S
• 平均质量: 439.4513096
• 单一同位素质量: 439.11774718
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1)NC(c1c(n(nc1)c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NS(=O)(=O)c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C20H20F3N3O3S/c1-13(25-30(27,28)19-7-5-4-6-18(19)20(21,22)23)17-12-24-26(14(17)2)15-8-10-16(29-3)11-9-15/h4-13,25H,1-3H3
• InChIKey: NYIIEMLHQPBLOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.865469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.949299
• LogD (pH = 7.4): 3.9366279
• Log P: 3.9495578
• 摩尔折射率: 108.0923 cm^3
• 极化性: 41.29969 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.43
• LOG S: -5.4
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4