methyl 1-[(2-cyano-4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate

• ChemBase编号: 240568
• 分子式: C12H9FN4O2
• 平均质量: 260.2238632
• 单一同位素质量: 260.07095377
• SMILES: c1(ncn(n1)Cc1c(C#N)cc(cc1)F)C(=O)OC
• Canonical SMILES: COC(=O)c1ncn(n1)Cc1ccc(cc1C#N)F
• InChI: InChI=1S/C12H9FN4O2/c1-19-12(18)11-15-7-17(16-11)6-8-2-3-10(13)4-9(8)5-14/h2-4,7H,6H2,1H3
• InChIKey: JARVAGYVKCJWDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(2-cyano-4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
• IUPAC传统名: methyl 1-[(2-cyano-4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
• 别名: methyl 1-[(2-cyano-4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate

登记号

• MDL号: MFCD22421775
• PubChem SID: 164296478
• PubChem CID: 71756582

理论计算性质

• LogD (pH = 5.5): 1.723572
• LogD (pH = 7.4): 1.7235724
• Log P: 1.7235724
• 摩尔折射率: 76.3723 cm^3
• 极化性: 23.681993 Å^3
• 极化表面积: 80.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

分子性质

理化性质

• 疏水性(logP): 0.573

产品相关信息

• 纯度: 95%