1-(2-phenoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazole

• ChemBase编号: 674264
• 分子式: C16H12F3N3O
• 平均质量: 319.2811896
• 单一同位素质量: 319.09324668
• SMILES: c1(nnn(c1)CCOc1ccccc1)c1cc(c(c(c1)F)F)F
• Canonical SMILES: Fc1cc(cc(c1F)F)c1nnn(c1)CCOc1ccccc1
• InChI: InChI=1S/C16H12F3N3O/c17-13-8-11(9-14(18)16(13)19)15-10-22(21-20-15)6-7-23-12-4-2-1-3-5-12/h1-5,8-10H,6-7H2
• InChIKey: LJEXQPZYYRLSMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazole
• IUPAC传统名: 1-(2-phenoxyethyl)-4-(3,4,5-trifluorophenyl)-1,2,3-triazole
• 别名: 1-(2-phenoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.12546
• LogD (pH = 7.4): 4.125461
• Log P: 4.125461
• 摩尔折射率: 89.284 cm^3
• 极化性: 30.139385 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.19
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5