1-(3-carbamoyl-4-ethoxyphenyl)-5-methyl-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 643476
• 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(=O)N)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C(=O)N)n1nc(cc1C)C(=O)O
• InChI: InChI=1S/C14H15N3O4/c1-3-21-12-5-4-9(7-10(12)13(15)18)17-8(2)6-11(16-17)14(19)20/h4-7H,3H2,1-2H3,(H2,15,18)(H,19,20)
• InChIKey: PRGMFFWWKFOERN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-carbamoyl-4-ethoxyphenyl)-5-methyl-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 1-(3-carbamoyl-4-ethoxyphenyl)-5-methylpyrazole-3-carboxylic acid
• 别名: 1-[3-(aminocarbonyl)-4-ethoxyphenyl]-5-methyl-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1682236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9564776
• LogD (pH = 7.4): -2.0992465
• Log P: 1.3518358
• 摩尔折射率: 76.7438 cm^3
• 极化性: 28.752821 Å^3
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.37
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 5