2-[N-(3,5-dimethylphenyl)3,5-dimethyl-1H-pyrazole-4-sulfonamido]acetic acid

• ChemBase编号: 35075
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N(c1cc(cc(c1)C)C)CC(=O)O
• Canonical SMILES: OC(=O)CN(S(=O)(=O)c1c(C)n[nH]c1C)c1cc(C)cc(c1)C
• InChI: InChI=1S/C15H19N3O4S/c1-9-5-10(2)7-13(6-9)18(8-14(19)20)23(21,22)15-11(3)16-17-12(15)4/h5-7H,8H2,1-4H3,(H,16,17)(H,19,20)
• InChIKey: SIAOFIAFIQUTBX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12027236
• PubChem SID: 160998382
• PubChem CID: 6624615

理论计算性质

• Acid pKa: 3.3681633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.33160946
• LogD (pH = 7.4): -1.59554
• Log P: 1.5956279
• 摩尔折射率: 87.3825 cm^3
• 极化性: 33.336266 Å^3
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false