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

• ChemBase编号: 642294
• 分子式: C12H10ClFN6
• 平均质量: 292.6994032
• 单一同位素质量: 292.06395025
• SMILES: c1(c2n[nH]nc2C)n(Cc2c(Cl)cccc2F)ncn1
• Canonical SMILES: Fc1cccc(c1Cn1ncnc1c1n[nH]nc1C)Cl
• InChI: InChI=1S/C12H10ClFN6/c1-7-11(18-19-17-7)12-15-6-16-20(12)5-8-9(13)3-2-4-10(8)14/h2-4,6H,5H2,1H3,(H,17,18,19)
• InChIKey: KWIMJKCELAAICQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-5-methyl-2H-1,2,3-triazole
• IUPAC传统名: 4-{2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl}-5-methyl-2H-1,2,3-triazole
• 别名: 4-[1-(2-chloro-6-fluorobenzyl)-1H-1,2,4-triazol-5-yl]-5-methyl-2H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 9.836557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.256257
• LogD (pH = 7.4): 2.2547328
• Log P: 2.2562807
• 摩尔折射率: 95.7064 cm^3
• 极化性: 27.21988 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.62
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3