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

• ChemBase编号: 729657
• 分子式: C13H11Cl2N5
• 平均质量: 308.16594
• 单一同位素质量: 307.03915074
• SMILES: c1(n(nc(n1)C)c1cc(ccc1Cl)Cl)c1n(ncc1)C
• Canonical SMILES: Clc1ccc(c(c1)n1nc(nc1c1ccnn1C)C)Cl
• InChI: InChI=1S/C13H11Cl2N5/c1-8-17-13(11-5-6-16-19(11)2)20(18-8)12-7-9(14)3-4-10(12)15/h3-7H,1-2H3
• InChIKey: QNTLJLQCUPMPPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dichlorophenyl)-3-methyl-5-(1-methyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,5-dichlorophenyl)-3-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazole
• 别名: 1-(2,5-dichlorophenyl)-3-methyl-5-(1-methyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2347689
• LogD (pH = 7.4): 3.2348049
• Log P: 3.2348053
• 摩尔折射率: 101.7103 cm^3
• 极化性: 30.88981 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.92
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 2