5-methyl-1-[5-(2-methylpropanoyl)thiophen-2-yl]-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 838186
• 分子式: C13H14N2O3S
• 平均质量: 278.32686
• 单一同位素质量: 278.07251332
• SMILES: n1(nc(cc1C)C(=O)O)c1sc(cc1)C(=O)C(C)C
• Canonical SMILES: CC(C(=O)c1ccc(s1)n1nc(cc1C)C(=O)O)C
• InChI: InChI=1S/C13H14N2O3S/c1-7(2)12(16)10-4-5-11(19-10)15-8(3)6-9(14-15)13(17)18/h4-7H,1-3H3,(H,17,18)
• InChIKey: BORQWOYMXWASNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[5-(2-methylpropanoyl)thiophen-2-yl]-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 5-methyl-1-[5-(2-methylpropanoyl)thiophen-2-yl]pyrazole-3-carboxylic acid
• 别名: 1-(5-isobutyryl-2-thienyl)-5-methyl-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.166783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87272507
• LogD (pH = 7.4): -0.26916516
• Log P: 3.1821058
• 摩尔折射率: 72.1076 cm^3
• 极化性: 27.012861 Å^3
• 极化表面积: 72.19 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.91
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 4