2-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)-6-methyl-4H-pyran-4-one

• ChemBase编号: 539982
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(n(nc(n1)C)C1CCCCC1)c1cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)c1nc(nn1C1CCCCC1)C
• InChI: InChI=1S/C15H19N3O2/c1-10-8-13(19)9-14(20-10)15-16-11(2)17-18(15)12-6-4-3-5-7-12/h8-9,12H,3-7H2,1-2H3
• InChIKey: BHDFIPYLSKMZPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)-6-methyl-4H-pyran-4-one
• IUPAC传统名: 2-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-6-methylpyran-4-one
• 别名: 2-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)-6-methyl-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0908306
• LogD (pH = 7.4): 2.0908318
• Log P: 2.0908318
• 摩尔折射率: 90.631 cm^3
• 极化性: 28.941456 Å^3
• 极化表面积: 57.01 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: 2.06
• LOG S: -2.95
• 极化表面积: 60.92 Å^2
• 可自由旋转的化学键: 2