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

• ChemBase编号: 583352
• 分子式: C11H17N7
• 平均质量: 247.29958
• 单一同位素质量: 247.15454358
• SMILES: c1(n(ncn1)C1CCCCC1)Cn1nnnc1C
• Canonical SMILES: Cc1nnnn1Cc1ncnn1C1CCCCC1
• InChI: InChI=1S/C11H17N7/c1-9-14-15-16-17(9)7-11-12-8-13-18(11)10-5-3-2-4-6-10/h8,10H,2-7H2,1H3
• InChIKey: NLKXHTGNBLFDRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8138997
• LogD (pH = 7.4): 0.81402534
• Log P: 0.81402695
• 摩尔折射率: 91.0066 cm^3
• 极化性: 24.734068 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.51
• LOG S: -1.44
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 3