5-cyclobutyl-1-cyclohexyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 693921
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: n1(c(nc(n1)Cn1ncnc1)C1CCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)n1nc(nc1C1CCC1)Cn1ncnc1
• InChI: InChI=1S/C15H22N6/c1-2-7-13(8-3-1)21-15(12-5-4-6-12)18-14(19-21)9-20-11-16-10-17-20/h10-13H,1-9H2
• InChIKey: MEHWOYGQADXOSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-1-cyclohexyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-cyclobutyl-1-cyclohexyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 5-cyclobutyl-1-cyclohexyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4958363
• LogD (pH = 7.4): 2.4961596
• Log P: 2.4961638
• 摩尔折射率: 103.7914 cm^3
• 极化性: 30.347427 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.74
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4