5-methyl-1-[3-(2-methylpropanamido)phenyl]-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 853235
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: n1n(c(cc1C(=O)O)C)c1cc(NC(=O)C(C)C)ccc1
• Canonical SMILES: O=C(C(C)C)Nc1cccc(c1)n1nc(cc1C)C(=O)O
• InChI: InChI=1S/C15H17N3O3/c1-9(2)14(19)16-11-5-4-6-12(8-11)18-10(3)7-13(17-18)15(20)21/h4-9H,1-3H3,(H,16,19)(H,20,21)
• InChIKey: NPVYXJKFSFEJHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[3-(2-methylpropanamido)phenyl]-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 5-methyl-1-[3-(2-methylpropanamido)phenyl]pyrazole-3-carboxylic acid
• 别名: 1-[3-(isobutyrylamino)phenyl]-5-methyl-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1681921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4749764
• LogD (pH = 7.4): -0.66779166
• Log P: 2.7832913
• 摩尔折射率: 80.518 cm^3
• 极化性: 30.080091 Å^3
• 极化表面积: 84.22 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: 2
• Log P: 1.79
• LOG S: -2.82
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4