2-(5-chlorothiophene-2-sulfonamido)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 778614
• 分子式: C11H12ClN3O4S2
• 平均质量: 349.81368
• 单一同位素质量: 348.99577556
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)NC(c1c([nH]nc1C)C)C(=O)O
• Canonical SMILES: Clc1ccc(s1)S(=O)(=O)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C11H12ClN3O4S2/c1-5-9(6(2)14-13-5)10(11(16)17)15-21(18,19)8-4-3-7(12)20-8/h3-4,10,15H,1-2H3,(H,13,14)(H,16,17)
• InChIKey: SQNIXFPMFDZUGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.795455
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8418381
• LogD (pH = 7.4): -1.8821892
• Log P: 0.84268117
• 摩尔折射率: 77.2141 cm^3
• 极化性: 30.640068 Å^3
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.97
• LOG S: -3.04
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 4