2-{3,5-dimethyl-4-[3-(trifluoromethyl)benzenesulfonamido]-1H-pyrazol-1-yl}acetic acid

• ChemBase编号: 493434
• 分子式: C14H14F3N3O4S
• 平均质量: 377.3388696
• 单一同位素质量: 377.0657116
• SMILES: c1(c(n(nc1C)CC(=O)O)C)NS(=O)(=O)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NS(=O)(=O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C14H14F3N3O4S/c1-8-13(9(2)20(18-8)7-12(21)22)19-25(23,24)11-5-3-4-10(6-11)14(15,16)17/h3-6,19H,7H2,1-2H3,(H,21,22)
• InChIKey: LAVRPVZUADOOPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-4-[3-(trifluoromethyl)benzenesulfonamido]-1H-pyrazol-1-yl}acetic acid
• IUPAC传统名: {3,5-dimethyl-4-[3-(trifluoromethyl)benzenesulfonamido]pyrazol-1-yl}acetic acid
• 别名: [3,5-dimethyl-4-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)-1H-pyrazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.11334
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0111187
• LogD (pH = 7.4): -2.5277035
• Log P: 1.0517697
• 摩尔折射率: 93.5931 cm^3
• 极化性: 31.15357 Å^3
• 极化表面积: 101.29 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: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.61
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4