methyl 1-{[4-(2,2,2-trifluoroethoxy)phenyl]methyl}-1H-1,2,4-triazole-3-carboxylate

• ChemBase编号: 240376
• 分子式: C13H12F3N3O3
• 平均质量: 315.2478896
• 单一同位素质量: 315.08307592
• SMILES: c1(ncn(n1)Cc1ccc(OCC(F)(F)F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ncn(n1)Cc1ccc(cc1)OCC(F)(F)F
• InChI: InChI=1S/C13H12F3N3O3/c1-21-12(20)11-17-8-19(18-11)6-9-2-4-10(5-3-9)22-7-13(14,15)16/h2-5,8H,6-7H2,1H3
• InChIKey: CVEFXCQHGVQMOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[4-(2,2,2-trifluoroethoxy)phenyl]methyl}-1H-1,2,4-triazole-3-carboxylate
• IUPAC传统名: methyl 1-{[4-(2,2,2-trifluoroethoxy)phenyl]methyl}-1,2,4-triazole-3-carboxylate
• 别名: methyl 1-{[4-(2,2,2-trifluoroethoxy)phenyl]methyl}-1H-1,2,4-triazole-3-carboxylate

登记号

• MDL号: MFCD22392127
• PubChem SID: 164296286
• PubChem CID: 71756537

理论计算性质

• Acid pKa: 19.858776
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4741144
• LogD (pH = 7.4): 2.474115
• Log P: 2.474115
• 摩尔折射率: 82.3476 cm^3
• 极化性: 25.940834 Å^3
• 极化表面积: 66.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.569

产品相关信息

• 纯度: 95%