[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxyphenyl]boronic acid

• ChemBase编号: 307455
• 分子式: C12H15BN2O3
• 平均质量: 246.0701
• 单一同位素质量: 246.11757275
• SMILES: n1(c2c(B(O)O)ccc(c2)OC)nc(cc1C)C
• Canonical SMILES: COc1ccc(c(c1)n1nc(cc1C)C)B(O)O
• InChI: InChI=1S/C12H15BN2O3/c1-8-6-9(2)15(14-8)12-7-10(18-3)4-5-11(12)13(16)17/h4-7,16-17H,1-3H3
• InChIKey: SMUCSGQOJLQYHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxyphenyl]boronic acid
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-4-methoxyphenylboronic acid
• 别名: [2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxyphenyl]boronic acid

登记号

• CAS号: 1287753-37-0
• MDL号: MFCD08059991

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5262241
• LogD (pH = 7.4): 1.5080895
• Log P: 1.5278
• 摩尔折射率: 65.1696 cm^3
• 极化性: 26.656122 Å^3
• 极化表面积: 67.51 Å^2