5-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 663817
• 分子式: C13H12ClFN6
• 平均质量: 306.7259832
• 单一同位素质量: 306.07960031
• SMILES: n1c(nn(c1Cc1c(F)cccc1Cl)C)Cn1ncnc1
• Canonical SMILES: Fc1cccc(c1Cc1nc(nn1C)Cn1ncnc1)Cl
• InChI: InChI=1S/C13H12ClFN6/c1-20-13(5-9-10(14)3-2-4-11(9)15)18-12(19-20)6-21-8-16-7-17-21/h2-4,7-8H,5-6H2,1H3
• InChIKey: NVSJYKWXFZUWEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 5-(2-chloro-6-fluorobenzyl)-1-methyl-3-(1H-1,2,4-triazol-1-ylmethyl)-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): 2.1812139
• LogD (pH = 7.4): 2.1814985
• Log P: 2.181502
• 摩尔折射率: 100.5201 cm^3
• 极化性: 28.320717 Å^3
• 极化表面积: 61.42 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: 0.69
• LOG S: -2.03
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4