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

• ChemBase编号: 623128
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1cc(c(cc1)C)C)C1OCCOC1
• Canonical SMILES: Cc1ccc(cc1C)n1nc(nc1C1COCCO1)CCc1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-16-8-10-19(14-17(16)2)25-22(20-15-26-12-13-27-20)23-21(24-25)11-9-18-6-4-3-5-7-18/h3-8,10,14,20H,9,11-13,15H2,1-2H3
• InChIKey: KPMYPMHJILYKQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethylphenyl)-5-(1,4-dioxan-2-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(3,4-dimethylphenyl)-5-(1,4-dioxan-2-yl)-3-(2-phenylethyl)-1,2,4-triazole
• 别名: 1-(3,4-dimethylphenyl)-5-(1,4-dioxan-2-yl)-3-(2-phenylethyl)-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): 4.9232507
• LogD (pH = 7.4): 4.923256
• Log P: 4.923256
• 摩尔折射率: 107.3374 cm^3
• 极化性: 41.193733 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.67
• LOG S: -5.84
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5