1-{[1-(3-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3,4-tetrazol-5-amine

• ChemBase编号: 423908
• 分子式: C15H20N8
• 平均质量: 312.3729
• 单一同位素质量: 312.18109268
• SMILES: c1(n(nc(n1)CC(C)C)c1cc(ccc1)C)Cn1c(nnn1)N
• Canonical SMILES: CC(Cc1nn(c(n1)Cn1nnnc1N)c1cccc(c1)C)C
• InChI: InChI=1S/C15H20N8/c1-10(2)7-13-17-14(9-22-15(16)18-20-21-22)23(19-13)12-6-4-5-11(3)8-12/h4-6,8,10H,7,9H2,1-3H3,(H2,16,18,21)
• InChIKey: GLPYCYOMKVSNRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3,4-tetrazol-5-amine
• IUPAC传统名: 1-{[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl}-1,2,3,4-tetrazol-5-amine
• 别名: 1-{[3-isobutyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-tetrazol-5-amine

理论计算性质

JChem

• Acid pKa: 17.313847
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8565252
• LogD (pH = 7.4): 2.8565648
• Log P: 2.8565652
• 摩尔折射率: 102.6258 cm^3
• 极化性: 33.131584 Å^3
• 极化表面积: 100.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.97
• 极化表面积: 100.33 Å^2
• 可自由旋转的化学键: 5