1-(2,4-difluorophenyl)-3-(ethoxymethyl)-5-(1H-imidazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 435158
• 分子式: C15H15F2N5O
• 平均质量: 319.3093064
• 单一同位素质量: 319.12446657
• SMILES: n1(c(nc(n1)COCC)Cn1cncc1)c1c(cc(cc1)F)F
• Canonical SMILES: CCOCc1nn(c(n1)Cn1cncc1)c1ccc(cc1F)F
• InChI: InChI=1S/C15H15F2N5O/c1-2-23-9-14-19-15(8-21-6-5-18-10-21)22(20-14)13-4-3-11(16)7-12(13)17/h3-7,10H,2,8-9H2,1H3
• InChIKey: UMNFAMOGKUNUJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-difluorophenyl)-3-(ethoxymethyl)-5-(1H-imidazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,4-difluorophenyl)-3-(ethoxymethyl)-5-(imidazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-(2,4-difluorophenyl)-3-(ethoxymethyl)-5-(1H-imidazol-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): 1.553207
• LogD (pH = 7.4): 2.1257346
• Log P: 2.1929119
• 摩尔折射率: 81.6441 cm^3
• 极化性: 30.32932 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.29
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 6