tert-butyl 3-{[4-(methylcarbamoyl)-1H-1,2,3-triazol-1-yl]methyl}pyrrolidine-1-carboxylate

• ChemBase编号: 248761
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: c1(nnn(c1)CC1CN(C(=O)OC(C)(C)C)CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nnn(c1)CC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H23N5O3/c1-14(2,3)22-13(21)18-6-5-10(7-18)8-19-9-11(16-17-19)12(20)15-4/h9-10H,5-8H2,1-4H3,(H,15,20)
• InChIKey: PTPBJQNBTOODEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-{[4-(methylcarbamoyl)-1H-1,2,3-triazol-1-yl]methyl}pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-{[4-(methylcarbamoyl)-1,2,3-triazol-1-yl]methyl}pyrrolidine-1-carboxylate
• 别名: tert-butyl 3-{[4-(methylcarbamoyl)-1H-1,2,3-triazol-1-yl]methyl}pyrrolidine-1-carboxylate

登记号

• PubChem SID: 164304671
• PubChem CID: 71758586

理论计算性质

• Acid pKa: 11.624677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46493638
• LogD (pH = 7.4): 0.46491385
• Log P: 0.46493676
• 摩尔折射率: 92.1912 cm^3
• 极化性: 30.63386 Å^3
• 极化表面积: 89.35 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): 0.324

产品相关信息

• 纯度: 95%