2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-methoxy-5-methylbenzenesulfonamido)acetic acid

• ChemBase编号: 615404
• 分子式: C15H19N3O5S
• 平均质量: 353.39346
• 单一同位素质量: 353.10454172
• SMILES: S(=O)(=O)(NC(c1c([nH]nc1C)C)C(=O)O)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NC(c1c(C)n[nH]c1C)C(=O)O)C
• InChI: InChI=1S/C15H19N3O5S/c1-8-5-6-11(23-4)12(7-8)24(21,22)18-14(15(19)20)13-9(2)16-17-10(13)3/h5-7,14,18H,1-4H3,(H,16,17)(H,19,20)
• InChIKey: RZDJGTRGOQPBOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.734842
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2878382
• LogD (pH = 7.4): -2.2670164
• Log P: 0.43482712
• 摩尔折射率: 88.4881 cm^3
• 极化性: 34.124733 Å^3
• 极化表面积: 121.38 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: 3
• Log P: 1.01
• LOG S: -2.24
• 极化表面积: 121.38 Å^2
• 可自由旋转的化学键: 5