2-[4-(4-methoxy-2,3,6-trimethylbenzenesulfonamido)-3,5-dimethyl-1H-pyrazol-1-yl]acetic acid

• ChemBase编号: 700769
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S(=O)(=O)(Nc1c(n(nc1C)CC(=O)O)C)c1c(c(c(cc1C)OC)C)C
• Canonical SMILES: COc1cc(C)c(c(c1C)C)S(=O)(=O)Nc1c(C)nn(c1C)CC(=O)O
• InChI: InChI=1S/C17H23N3O5S/c1-9-7-14(25-6)10(2)11(3)17(9)26(23,24)19-16-12(4)18-20(13(16)5)8-15(21)22/h7,19H,8H2,1-6H3,(H,21,22)
• InChIKey: KYOAPMHVPWATPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methoxy-2,3,6-trimethylbenzenesulfonamido)-3,5-dimethyl-1H-pyrazol-1-yl]acetic acid
• IUPAC传统名: [4-(4-methoxy-2,3,6-trimethylbenzenesulfonamido)-3,5-dimethylpyrazol-1-yl]acetic acid
• 别名: (4-{[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1293676
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4670431
• LogD (pH = 7.4): -1.8344084
• Log P: 1.5714469
• 摩尔折射率: 109.2062 cm^3
• 极化性: 37.630432 Å^3
• 极化表面积: 110.52 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: 2
• Log P: 1.59
• LOG S: -2.94
• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 5