1-cyclohexyl-5-(dimethyl-1,3-oxazol-5-yl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 630781
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(c2c(nc(o2)C)C)n(nc(n1)C)C1CCCCC1
• Canonical SMILES: Cc1nn(c(n1)c1oc(nc1C)C)C1CCCCC1
• InChI: InChI=1S/C14H20N4O/c1-9-13(19-11(3)15-9)14-16-10(2)17-18(14)12-7-5-4-6-8-12/h12H,4-8H2,1-3H3
• InChIKey: PXIJOHKDAMHJRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-(dimethyl-1,3-oxazol-5-yl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-5-(dimethyl-1,3-oxazol-5-yl)-3-methyl-1,2,4-triazole
• 别名: 1-cyclohexyl-5-(2,4-dimethyl-1,3-oxazol-5-yl)-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.217493
• LogD (pH = 7.4): 2.2174997
• Log P: 2.2174997
• 摩尔折射率: 94.4948 cm^3
• 极化性: 28.054625 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.76
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 2