1-butyl-1H-1,2,3,4-tetrazol-5-amine

• ChemBase编号: 144117
• 分子式: C5H11N5
• 平均质量: 141.17434
• 单一同位素质量: 141.10144538
• SMILES: CCCCn1c(nnn1)N
• Canonical SMILES: CCCCn1nnnc1N
• InChI: InChI=1S/C5H11N5/c1-2-3-4-10-5(6)7-8-9-10/h2-4H2,1H3,(H2,6,7,9)
• InChIKey: DAFSTKDZKAGKGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-1H-1,2,3,4-tetrazol-5-amine
• IUPAC传统名: 1-butyl-1,2,3,4-tetrazol-5-amine
• 别名: 1-Butyl-1H-tetrazol-5-amine; 1-butyl-1H-tetrazol-5-amine

登记号

• CAS号: 6280-31-5
• MDL号: MFCD05625811
• PubChem SID: 162238334
• PubChem CID: 223446

理论计算性质

• Acid pKa: 17.449133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5319341
• LogD (pH = 7.4): 0.53193474
• Log P: 0.5319348
• 摩尔折射率: 51.5819 cm^3
• 极化性: 13.864724 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C5H11N5

详细说明

Sigma Aldrich - CBR00570

Other Notes
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