5-{[(tert-butoxy)carbonyl]amino}-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 812055
• 分子式: C15H16FN3O4
• 平均质量: 321.3036432
• 单一同位素质量: 321.11248423
• SMILES: n1(ncc(c1NC(=O)OC(C)(C)C)C(=O)O)c1ccc(cc1)F
• Canonical SMILES: O=C(OC(C)(C)C)Nc1c(cnn1c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C15H16FN3O4/c1-15(2,3)23-14(22)18-12-11(13(20)21)8-17-19(12)10-6-4-9(16)5-7-10/h4-8H,1-3H3,(H,18,22)(H,20,21)
• InChIKey: GCJDNHIWKCXZLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(tert-butoxy)carbonyl]amino}-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 5-[(tert-butoxycarbonyl)amino]-1-(4-fluorophenyl)pyrazole-4-carboxylic acid
• 别名: 5-(BOC-AMINO)-1-(4-FLUORO-PHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID

登记号

• CAS号: 1017781-25-7

理论计算性质

• Acid pKa: 3.3162413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.69039524
• LogD (pH = 7.4): -0.5634129
• Log P: 2.8596013
• 摩尔折射率: 81.4378 cm^3
• 极化性: 30.610722 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%