1-(2,5-dimethylphenyl)-5-(1,4-dioxan-2-yl)-3-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase编号: 483700
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1(c(nc(n1)CC(C)C)C1OCCOC1)c1c(ccc(c1)C)C
• Canonical SMILES: CC(Cc1nn(c(n1)C1COCCO1)c1cc(C)ccc1C)C
• InChI: InChI=1S/C18H25N3O2/c1-12(2)9-17-19-18(16-11-22-7-8-23-16)21(20-17)15-10-13(3)5-6-14(15)4/h5-6,10,12,16H,7-9,11H2,1-4H3
• InChIKey: LJJOZLWQPVLYOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylphenyl)-5-(1,4-dioxan-2-yl)-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,5-dimethylphenyl)-5-(1,4-dioxan-2-yl)-3-(2-methylpropyl)-1,2,4-triazole
• 别名: 1-(2,5-dimethylphenyl)-5-(1,4-dioxan-2-yl)-3-isobutyl-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): 4.074034
• LogD (pH = 7.4): 4.0740395
• Log P: 4.0740395
• 摩尔折射率: 91.791 cm^3
• 极化性: 35.35285 Å^3
• 极化表面积: 49.17 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: 3.44
• LOG S: -4.44
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 4