1-[(5-fluoro-2-methylphenyl)methyl]-4-(2,3,5-trifluorophenyl)-1H-1,2,3-triazole

• ChemBase编号: 710644
• 分子式: C16H11F4N3
• 平均质量: 321.2722528
• 单一同位素质量: 321.08891025
• SMILES: c1(nnn(c1)Cc1c(ccc(c1)F)C)c1c(c(cc(c1)F)F)F
• Canonical SMILES: Fc1ccc(c(c1)Cn1nnc(c1)c1cc(F)cc(c1F)F)C
• InChI: InChI=1S/C16H11F4N3/c1-9-2-3-11(17)4-10(9)7-23-8-15(21-22-23)13-5-12(18)6-14(19)16(13)20/h2-6,8H,7H2,1H3
• InChIKey: IUQZVOKYHDDODT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-fluoro-2-methylphenyl)methyl]-4-(2,3,5-trifluorophenyl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[(5-fluoro-2-methylphenyl)methyl]-4-(2,3,5-trifluorophenyl)-1,2,3-triazole
• 别名: 1-(5-fluoro-2-methylbenzyl)-4-(2,3,5-trifluorophenyl)-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): 4.862007
• LogD (pH = 7.4): 4.862008
• Log P: 4.862008
• 摩尔折射率: 88.602 cm^3
• 极化性: 29.11442 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 4.22
• LOG S: -5.15
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3