1-(2,5-dichlorophenyl)-5-(1,4-dioxan-2-yl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 596998
• 分子式: C13H13Cl2N3O2
• 平均质量: 314.16722
• 单一同位素质量: 313.03848203
• SMILES: n1(c(nc(n1)C)C1OCCOC1)c1cc(ccc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)n1nc(nc1C1COCCO1)C)Cl
• InChI: InChI=1S/C13H13Cl2N3O2/c1-8-16-13(12-7-19-4-5-20-12)18(17-8)11-6-9(14)2-3-10(11)15/h2-3,6,12H,4-5,7H2,1H3
• InChIKey: QPBAJTNJYQIKPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dichlorophenyl)-5-(1,4-dioxan-2-yl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,5-dichlorophenyl)-5-(1,4-dioxan-2-yl)-3-methyl-1,2,4-triazole
• 别名: 1-(2,5-dichlorophenyl)-5-(1,4-dioxan-2-yl)-3-methyl-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): 2.8256555
• LogD (pH = 7.4): 2.825662
• Log P: 2.825662
• 摩尔折射率: 77.5417 cm^3
• 极化性: 30.131046 Å^3
• 极化表面积: 49.17 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: 2.67
• LOG S: -3.77
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 2