1-[4-(1-butyl-3-methyl-1H-1,2,4-triazol-5-yl)phenyl]-1H-1,2,3,4-tetrazole

• ChemBase编号: 640464
• 分子式: C14H17N7
• 平均质量: 283.33168
• 单一同位素质量: 283.15454358
• SMILES: c1(nc(nn1CCCC)C)c1ccc(n2nnnc2)cc1
• Canonical SMILES: CCCCn1nc(nc1c1ccc(cc1)n1cnnn1)C
• InChI: InChI=1S/C14H17N7/c1-3-4-9-20-14(16-11(2)17-20)12-5-7-13(8-6-12)21-10-15-18-19-21/h5-8,10H,3-4,9H2,1-2H3
• InChIKey: LPNOFGQKGYVZEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-butyl-3-methyl-1H-1,2,4-triazol-5-yl)phenyl]-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-[4-(2-butyl-5-methyl-1,2,4-triazol-3-yl)phenyl]-1,2,3,4-tetrazole
• 别名: 1-[4-(1-butyl-3-methyl-1H-1,2,4-triazol-5-yl)phenyl]-1H-tetrazole

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.4649014
• LogD (pH = 7.4): 2.464997
• Log P: 2.4649985
• 摩尔折射率: 104.67 cm^3
• 极化性: 30.89404 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 2.3
• LOG S: -3.23
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5