1-[(2,6-difluoro-3-methylphenyl)methyl]-4-(2,2-dimethyloxan-4-yl)-1H-1,2,3-triazole

• ChemBase编号: 701146
• 分子式: C17H21F2N3O
• 平均质量: 321.3649464
• 单一同位素质量: 321.16526875
• SMILES: n1nc(cn1Cc1c(c(ccc1F)C)F)C1CC(OCC1)(C)C
• Canonical SMILES: Fc1ccc(c(c1Cn1nnc(c1)C1CCOC(C1)(C)C)F)C
• InChI: InChI=1S/C17H21F2N3O/c1-11-4-5-14(18)13(16(11)19)9-22-10-15(20-21-22)12-6-7-23-17(2,3)8-12/h4-5,10,12H,6-9H2,1-3H3
• InChIKey: UYFHOXFWUSMYGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluoro-3-methylphenyl)methyl]-4-(2,2-dimethyloxan-4-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[(2,6-difluoro-3-methylphenyl)methyl]-4-(2,2-dimethyloxan-4-yl)-1,2,3-triazole
• 别名: 1-(2,6-difluoro-3-methylbenzyl)-4-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-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): 3.7930524
• LogD (pH = 7.4): 3.793056
• Log P: 3.793056
• 摩尔折射率: 95.8042 cm^3
• 极化性: 31.551142 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.31
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3