tert-butyl N-{[5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methyl}carbamate

• ChemBase编号: 279324
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1([nH]c(nn1)CNC(=O)OC(C)(C)C)c1cnccc1
• Canonical SMILES: O=C(OC(C)(C)C)NCc1nnc([nH]1)c1cccnc1
• InChI: InChI=1S/C13H17N5O2/c1-13(2,3)20-12(19)15-8-10-16-11(18-17-10)9-5-4-6-14-7-9/h4-7H,8H2,1-3H3,(H,15,19)(H,16,17,18)
• InChIKey: ZAWMUWLXPLPZLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-{[5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methyl}carbamate
• IUPAC传统名: tert-butyl N-{[5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methyl}carbamate
• 别名: tert-butyl N-{[5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methyl}carbamate

登记号

• MDL号: MFCD20441535
• PubChem SID: 164335234
• PubChem CID: 54595242

理论计算性质

• Acid pKa: 8.938173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3807995
• LogD (pH = 7.4): 0.38100606
• Log P: 0.39245424
• 摩尔折射率: 84.8471 cm^3
• 极化性: 28.60598 Å^3
• 极化表面积: 92.79 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

• 熔点: 196 - 198°C
• 疏水性(logP): 0.625

产品相关信息

• 纯度: 95%