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

• ChemBase编号: 638913
• 分子式: C12H15N3O4S2
• 平均质量: 329.3952
• 单一同位素质量: 329.05039798
• SMILES: S(=O)(=O)(c1c(ccs1)C)NC(c1c([nH]nc1C)C)C(=O)O
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)NS(=O)(=O)c1sccc1C
• InChI: InChI=1S/C12H15N3O4S2/c1-6-4-5-20-12(6)21(18,19)15-10(11(16)17)9-7(2)13-14-8(9)3/h4-5,10,15H,1-3H3,(H,13,14)(H,16,17)
• InChIKey: YWLKXSYRACNZTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6055439
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8616735
• LogD (pH = 7.4): -2.0996988
• Log P: 0.69233125
• 摩尔折射率: 78.2906 cm^3
• 极化性: 30.35504 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: 1.59
• LOG S: -2.56
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 4