{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)[(2,3,6-trifluorophenyl)methyl]amine

• ChemBase编号: 441313
• 分子式: C14H17F3N4O
• 平均质量: 314.3061896
• 单一同位素质量: 314.13544584
• SMILES: c1(n(cnn1)CCOC)CN(Cc1c(c(ccc1F)F)F)C
• Canonical SMILES: COCCn1cnnc1CN(Cc1c(F)ccc(c1F)F)C
• InChI: InChI=1S/C14H17F3N4O/c1-20(7-10-11(15)3-4-12(16)14(10)17)8-13-19-18-9-21(13)5-6-22-2/h3-4,9H,5-8H2,1-2H3
• InChIKey: GPNOFSXLKUIPAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)[(2,3,6-trifluorophenyl)methyl]amine
• IUPAC传统名: {[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}(methyl)[(2,3,6-trifluorophenyl)methyl]amine
• 别名: 1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]-N-methyl-N-(2,3,6-trifluorobenzyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2104924
• LogD (pH = 7.4): 1.2378073
• Log P: 1.2381668
• 摩尔折射率: 78.3007 cm^3
• 极化性: 28.240084 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -1.89
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7