2-[3,5-dimethyl-4-(2,2,2-trifluoroethanesulfonamido)-1H-pyrazol-1-yl]acetic acid

• ChemBase编号: 402662
• 分子式: C9H12F3N3O4S
• 平均质量: 315.2694896
• 单一同位素质量: 315.05006154
• SMILES: c1(c(n(nc1C)CC(=O)O)C)NS(=O)(=O)CC(F)(F)F
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NS(=O)(=O)CC(F)(F)F)C
• InChI: InChI=1S/C9H12F3N3O4S/c1-5-8(6(2)15(13-5)3-7(16)17)14-20(18,19)4-9(10,11)12/h14H,3-4H2,1-2H3,(H,16,17)
• InChIKey: JRYFUQUOQIZCJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5432038
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5359764
• LogD (pH = 7.4): -4.5862594
• Log P: -0.5988539
• 摩尔折射率: 73.0443 cm^3
• 极化性: 23.730154 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: -0.31
• LOG S: -2.15
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4