1-(4-acetamido-3-methoxyphenyl)-5-methyl-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 825205
• 分子式: C14H15N3O4
• 平均质量: 289.2866
• 单一同位素质量: 289.10625598
• SMILES: n1n(c(cc1C(=O)O)C)c1cc(c(NC(=O)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)C)n1nc(cc1C)C(=O)O
• InChI: InChI=1S/C14H15N3O4/c1-8-6-12(14(19)20)16-17(8)10-4-5-11(15-9(2)18)13(7-10)21-3/h4-7H,1-3H3,(H,15,18)(H,19,20)
• InChIKey: CNBQUMBKZZINTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetamido-3-methoxyphenyl)-5-methyl-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 1-(4-acetamido-3-methoxyphenyl)-5-methylpyrazole-3-carboxylic acid
• 别名: 1-[4-(acetylamino)-3-methoxyphenyl]-5-methyl-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1681886
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9262193
• LogD (pH = 7.4): -2.068986
• Log P: 1.382098
• 摩尔折射率: 77.7798 cm^3
• 极化性: 28.950935 Å^3
• 极化表面积: 93.45 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: 0.51
• LOG S: -1.75
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4