methyl 1-[(2,6-difluorophenyl)(2H2)methyl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 167396
• 分子式: C11H9F2N3O2
• 平均质量: 253.2048664
• 单一同位素质量: 253.06628298
• SMILES: c1cc(c(c(c1)F)Cn1cc(nn1)C(=O)OC)F
• Canonical SMILES: COC(=O)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C11H9F2N3O2/c1-18-11(17)10-6-16(15-14-10)5-7-8(12)3-2-4-9(7)13/h2-4,6H,5H2,1H3
• InChIKey: XVEURJOWGBWEPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(2,6-difluorophenyl)(^2H₂)methyl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(2,6-difluorophenyl)(^2H₂)methyl]-1,2,3-triazole-4-carboxylate
• 别名: 1-[(2,6-Difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxylic Acid Methyl Ester-d2; 1-(2,6-Difluorobenzyl)-1H-1,2,3-triazole-4-carboxylic Acid Methyl Ester-d2

登记号

• PubChem SID: 162261529
• PubChem CID: 71316069

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2194343
• LogD (pH = 7.4): 2.2194343
• Log P: 2.2194343
• 摩尔折射率: 70.0171 cm^3
• 极化性: 21.698814 Å^3
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Beige Needle Like Crystals

详细说明

Toronto Research Chemicals - D445687

Intermediates in the preparation of an antiepilectic drug.