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

• ChemBase编号: 821086
• 分子式: C13H17N3O4S2
• 平均质量: 343.42178
• 单一同位素质量: 343.06604804
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)NC(c1c([nH]nc1C)C)C(=O)O
• Canonical SMILES: Cc1sc(c(c1)S(=O)(=O)NC(c1c(C)n[nH]c1C)C(=O)O)C
• InChI: InChI=1S/C13H17N3O4S2/c1-6-5-10(9(4)21-6)22(19,20)16-12(13(17)18)11-7(2)14-15-8(11)3/h5,12,16H,1-4H3,(H,14,15)(H,17,18)
• InChIKey: SUWZMRHIBGEGSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6999097
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.08726716
• LogD (pH = 7.4): -1.4396036
• Log P: 1.3564653
• 摩尔折射率: 84.2021 cm^3
• 极化性: 32.09625 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: 2.08
• LOG S: -3.09
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 4