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

• ChemBase编号: 857424
• 分子式: C13H13F2N3O
• 平均质量: 265.2586264
• 单一同位素质量: 265.10266849
• SMILES: n1nc(cn1Cc1c(F)cccc1F)C1COCC1
• Canonical SMILES: Fc1cccc(c1Cn1nnc(c1)C1COCC1)F
• InChI: InChI=1S/C13H13F2N3O/c14-11-2-1-3-12(15)10(11)6-18-7-13(16-17-18)9-4-5-19-8-9/h1-3,7,9H,4-6,8H2
• InChIKey: BMAUMGLPOXMWKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-4-(oxolan-3-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-4-(oxolan-3-yl)-1,2,3-triazole
• 别名: 1-(2,6-difluorobenzyl)-4-(tetrahydrofuran-3-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): 2.2938185
• LogD (pH = 7.4): 2.2938218
• Log P: 2.2938218
• 摩尔折射率: 76.951 cm^3
• 极化性: 24.329416 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: 1.24
• LOG S: -2.19
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3