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

• ChemBase编号: 718826
• 分子式: C14H17N7
• 平均质量: 283.33168
• 单一同位素质量: 283.15454358
• SMILES: n1c(nnn1C)c1ccc(c2ncnn2CCCC)cc1
• Canonical SMILES: CCCCn1ncnc1c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C14H17N7/c1-3-4-9-21-14(15-10-16-21)12-7-5-11(6-8-12)13-17-19-20(2)18-13/h5-8,10H,3-4,9H2,1-2H3
• InChIKey: UNZSGRPRVDRBHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1194103
• LogD (pH = 7.4): 3.1194832
• Log P: 3.1194842
• 摩尔折射率: 125.6889 cm^3
• 极化性: 30.89998 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.65
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5