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

• ChemBase编号: 816359
• 分子式: C12H18N6
• 平均质量: 246.31152
• 单一同位素质量: 246.15929461
• SMILES: c1(n(nc(n1)C)C1CCCCC1)Cn1nccn1
• Canonical SMILES: Cc1nn(c(n1)Cn1nccn1)C1CCCCC1
• InChI: InChI=1S/C12H18N6/c1-10-15-12(9-17-13-7-8-14-17)18(16-10)11-5-3-2-4-6-11/h7-8,11H,2-6,9H2,1H3
• InChIKey: KYFKNIZQZMGVTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.599773
• LogD (pH = 7.4): 1.5998489
• Log P: 1.5998498
• 摩尔折射率: 91.5457 cm^3
• 极化性: 25.555424 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.17
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3