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

• ChemBase编号: 248760
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: c1(nnn(c1)CC1N(C(=O)OC(C)(C)C)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nnn(c1)CC1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H23N5O3/c1-14(2,3)22-13(21)19-7-5-6-10(19)8-18-9-11(16-17-18)12(20)15-4/h9-10H,5-8H2,1-4H3,(H,15,20)
• InChIKey: QJKBPIRXYQXZFJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164304670
• PubChem CID: 71758585

理论计算性质

• Acid pKa: 11.622312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8647505
• LogD (pH = 7.4): 0.86472785
• Log P: 0.8647509
• 摩尔折射率: 91.8522 cm^3
• 极化性: 30.633808 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): 0.935

产品相关信息

• 纯度: 95%