tert-butyl 1-methyl-6-(1H-1,2,3,4-tetrazol-5-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate

• ChemBase编号: 255504
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: n12c(C(N(C(=O)OC(C)(C)C)CC2)C)ccc1c1nnn[nH]1
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2c1nnn[nH]1)OC(C)(C)C
• InChI: InChI=1S/C14H20N6O2/c1-9-10-5-6-11(12-15-17-18-16-12)20(10)8-7-19(9)13(21)22-14(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,15,16,17,18)
• InChIKey: ZKUOUMWEDZGGNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 1-methyl-6-(1H-1,2,3,4-tetrazol-5-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate
• IUPAC传统名: tert-butyl 1-methyl-6-(1H-1,2,3,4-tetrazol-5-yl)-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate
• 别名: tert-butyl 1-methyl-6-(1H-tetrazol-5-yl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxylate

登记号

• MDL号: MFCD09971606
• PubChem SID: 164311414
• PubChem CID: 42953282

理论计算性质

• Acid pKa: 3.982436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20989113
• LogD (pH = 7.4): -0.121210486
• Log P: 1.4839603
• 摩尔折射率: 93.5236 cm^3
• 极化性: 31.15052 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.159

产品相关信息

• 纯度: 95%