3-[(2S)-1-[(benzyloxy)carbonyl]pyrrolidin-2-yl]-1-[(tert-butoxy)carbonyl]-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 280907
• 分子式: C21H25N3O6
• 平均质量: 415.4397
• 单一同位素质量: 415.17433554
• SMILES: n1(c(cc(n1)[C@H]1N(C(=O)OCc2ccccc2)CCC1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC[C@H]1c1cc(n(n1)C(=O)OC(C)(C)C)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C21H25N3O6/c1-21(2,3)30-20(28)24-17(18(25)26)12-15(22-24)16-10-7-11-23(16)19(27)29-13-14-8-5-4-6-9-14/h4-6,8-9,12,16H,7,10-11,13H2,1-3H3,(H,25,26)/t16-/m0/s1
• InChIKey: FCIMZIACPQSPRK-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2S)-1-[(benzyloxy)carbonyl]pyrrolidin-2-yl]-1-[(tert-butoxy)carbonyl]-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 5-[(2S)-1-[(benzyloxy)carbonyl]pyrrolidin-2-yl]-2-(tert-butoxycarbonyl)pyrazole-3-carboxylic acid
• 别名: 3-{(2S)-1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}-1-(tert-butoxycarbonyl)-1H-pyrazole-5-carboxylic acid

登记号

• MDL号: MFCD09971770
• PubChem SID: 180666438
• PubChem CID: 25324825

理论计算性质

• Acid pKa: 3.2241066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8047354
• LogD (pH = 7.4): -0.38175014
• Log P: 3.0593548
• 摩尔折射率: 107.3928 cm^3
• 极化性: 41.333168 Å^3
• 极化表面积: 110.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.517

产品相关信息

• 纯度: 95%