3-(2-methoxyethyl)-5-(1H-1,2,3-triazol-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 483712
• 分子式: C15H15F3N6O
• 平均质量: 352.3144096
• 单一同位素质量: 352.12594379
• SMILES: c1(n(nc(n1)CCOC)c1cc(C(F)(F)F)ccc1)Cn1nncc1
• Canonical SMILES: COCCc1nn(c(n1)Cn1nncc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H15F3N6O/c1-25-8-5-13-20-14(10-23-7-6-19-22-23)24(21-13)12-4-2-3-11(9-12)15(16,17)18/h2-4,6-7,9H,5,8,10H2,1H3
• InChIKey: ACCHDPKJAOEFSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-5-(1H-1,2,3-triazol-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methoxyethyl)-5-(1,2,3-triazol-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
• 别名: 1-({3-(2-methoxyethyl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}methyl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4078155
• LogD (pH = 7.4): 2.4078605
• Log P: 2.407861
• 摩尔折射率: 96.5447 cm^3
• 极化性: 31.130764 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.43
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 7