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

• ChemBase编号: 585716
• 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)Nc1c(n(nc1C)CC(=O)O)C
• Canonical SMILES: Cc1sc(c(c1)S(=O)(=O)Nc1c(C)nn(c1C)CC(=O)O)C
• InChI: InChI=1S/C13H17N3O4S2/c1-7-5-11(10(4)21-7)22(19,20)15-13-8(2)14-16(9(13)3)6-12(17)18/h5,15H,6H2,1-4H3,(H,17,18)
• InChIKey: VJLHEXIZNZKPGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5229008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.34384048
• LogD (pH = 7.4): -2.3311875
• Log P: 1.4561907
• 摩尔折射率: 94.8378 cm^3
• 极化性: 32.093903 Å^3
• 极化表面积: 101.29 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: 2
• Log P: 1.21
• LOG S: -2.34
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4