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

• ChemBase编号: 792047
• 分子式: C17H15F2N3O
• 平均质量: 315.3173064
• 单一同位素质量: 315.11831856
• SMILES: n1nc(cn1Cc1c(F)cccc1F)COCc1ccccc1
• Canonical SMILES: Fc1cccc(c1Cn1nnc(c1)COCc1ccccc1)F
• InChI: InChI=1S/C17H15F2N3O/c18-16-7-4-8-17(19)15(16)10-22-9-14(20-21-22)12-23-11-13-5-2-1-3-6-13/h1-9H,10-12H2
• InChIKey: ZQUCJQWPYBFJNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(benzyloxy)methyl]-1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-[(benzyloxy)methyl]-1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole
• 别名: 4-[(benzyloxy)methyl]-1-(2,6-difluorobenzyl)-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): 3.7118278
• LogD (pH = 7.4): 3.7118287
• Log P: 3.7118287
• 摩尔折射率: 94.0213 cm^3
• 极化性: 30.940441 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.28
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6