5-(2,6-dimethoxyphenyl)-1-(2-methylphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 374240
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(n(nc(n1)C1CCOCC1)c1c(C)cccc1)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1nc(nn1c1ccccc1C)C1CCOCC1)OC
• InChI: InChI=1S/C22H25N3O3/c1-15-7-4-5-8-17(15)25-22(20-18(26-2)9-6-10-19(20)27-3)23-21(24-25)16-11-13-28-14-12-16/h4-10,16H,11-14H2,1-3H3
• InChIKey: JHNADBQSDFCQAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-1-(2-methylphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-1-(2-methylphenyl)-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 5-(2,6-dimethoxyphenyl)-1-(2-methylphenyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.299959
• LogD (pH = 7.4): 4.2999654
• Log P: 4.2999654
• 摩尔折射率: 120.0381 cm^3
• 极化性: 42.693596 Å^3
• 极化表面积: 58.4 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: 5
• 质子供体: 0
• Log P: 3.98
• LOG S: -5.37
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 5