1-[(2,6-difluorophenyl)methyl]-4-(2-phenylpropyl)-1H-1,2,3-triazole

• ChemBase编号: 627495
• 分子式: C18H17F2N3
• 平均质量: 313.3444864
• 单一同位素质量: 313.139054
• SMILES: n1n(cc(n1)CC(c1ccccc1)C)Cc1c(F)cccc1F
• Canonical SMILES: CC(c1ccccc1)Cc1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C18H17F2N3/c1-13(14-6-3-2-4-7-14)10-15-11-23(22-21-15)12-16-17(19)8-5-9-18(16)20/h2-9,11,13H,10,12H2,1H3
• InChIKey: FRPDVAIQABTUQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-4-(2-phenylpropyl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-4-(2-phenylpropyl)-1,2,3-triazole
• 别名: 1-(2,6-difluorobenzyl)-4-(2-phenylpropyl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7274003
• LogD (pH = 7.4): 4.7274046
• Log P: 4.7274046
• 摩尔折射率: 96.8268 cm^3
• 极化性: 31.906767 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.36
• LOG S: -5.21
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 5