N-{[3-(trifluoromethyl)phenyl]methyl}-1H-imidazole-1-carboxamide

• ChemBase编号: 280952
• 分子式: C12H10F3N3O
• 平均质量: 269.2225096
• 单一同位素质量: 269.07759662
• SMILES: n1(C(=O)NCc2cc(C(F)(F)F)ccc2)cncc1
• Canonical SMILES: O=C(n1cncc1)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H10F3N3O/c13-12(14,15)10-3-1-2-9(6-10)7-17-11(19)18-5-4-16-8-18/h1-6,8H,7H2,(H,17,19)
• InChIKey: SYZBBRLEJXJIIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(trifluoromethyl)phenyl]methyl}-1H-imidazole-1-carboxamide
• IUPAC传统名: N-{[3-(trifluoromethyl)phenyl]methyl}imidazole-1-carboxamide
• 别名: N-[3-(trifluoromethyl)benzyl]-1H-imidazole-1-carboxamide

登记号

• MDL号: MFCD11099691
• PubChem SID: 180666483
• PubChem CID: 35921992

理论计算性质

• Acid pKa: 15.274943
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6664592
• LogD (pH = 7.4): 1.6670297
• Log P: 1.667037
• 摩尔折射率: 62.4428 cm^3
• 极化性: 22.80008 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.108

产品相关信息

• 纯度: 95%