5-[(tert-butoxy)carbonyl]-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 267528
• 分子式: C15H18N2O4
• 平均质量: 290.31442
• 单一同位素质量: 290.12665707
• SMILES: N1=C(CC(N1c1ccccc1)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(C1CC(=NN1c1ccccc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C15H18N2O4/c1-15(2,3)21-14(20)12-9-11(13(18)19)16-17(12)10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3,(H,18,19)
• InChIKey: FQSBMRZGNJYKRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(tert-butoxy)carbonyl]-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 5-(tert-butoxycarbonyl)-1-phenyl-4,5-dihydropyrazole-3-carboxylic acid
• 别名: 5-[(tert-butoxy)carbonyl]-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid

登记号

• MDL号: MFCD17480351
• PubChem SID: 164323438
• PubChem CID: 50986368

理论计算性质

• Acid pKa: 3.874101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4249982
• LogD (pH = 7.4): -0.17105228
• Log P: 3.0557897
• 摩尔折射率: 86.0776 cm^3
• 极化性: 29.35465 Å^3
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.422

产品相关信息

• 纯度: 95%