1-(2,5-dichlorophenyl)-3-methyl-5-(oxan-3-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 519346
• 分子式: C15H17Cl2N3O
• 平均质量: 326.22098
• 单一同位素质量: 325.07486754
• SMILES: n1(c(nc(n1)C)CC1COCCC1)c1cc(ccc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)n1nc(nc1CC1CCCOC1)C)Cl
• InChI: InChI=1S/C15H17Cl2N3O/c1-10-18-15(7-11-3-2-6-21-9-11)20(19-10)14-8-12(16)4-5-13(14)17/h4-5,8,11H,2-3,6-7,9H2,1H3
• InChIKey: RNZIDXUNKYMCHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dichlorophenyl)-3-methyl-5-(oxan-3-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,5-dichlorophenyl)-3-methyl-5-(oxan-3-ylmethyl)-1,2,4-triazole
• 别名: 1-(2,5-dichlorophenyl)-3-methyl-5-(tetrahydro-2H-pyran-3-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.741586
• LogD (pH = 7.4): 3.7418387
• Log P: 3.7418418
• 摩尔折射率: 85.5173 cm^3
• 极化性: 32.99146 Å^3

Provided by Chembridge

• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.43