N-{2-[4-(trifluoromethyl)phenyl]ethyl}-1H-imidazole-1-carboxamide

• ChemBase编号: 257239
• 分子式: C13H12F3N3O
• 平均质量: 283.2490896
• 单一同位素质量: 283.09324668
• SMILES: n1(C(=O)NCCc2ccc(C(F)(F)F)cc2)cncc1
• Canonical SMILES: O=C(n1cncc1)NCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H12F3N3O/c14-13(15,16)11-3-1-10(2-4-11)5-6-18-12(20)19-8-7-17-9-19/h1-4,7-9H,5-6H2,(H,18,20)
• InChIKey: ABZVKDNWJDVDEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(trifluoromethyl)phenyl]ethyl}-1H-imidazole-1-carboxamide
• IUPAC传统名: N-{2-[4-(trifluoromethyl)phenyl]ethyl}imidazole-1-carboxamide
• 别名: N-{2-[4-(trifluoromethyl)phenyl]ethyl}-1H-imidazole-1-carboxamide

登记号

• MDL号: MFCD11099633
• PubChem SID: 164313149
• PubChem CID: 39869928

理论计算性质

• Acid pKa: 15.31878
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9551203
• LogD (pH = 7.4): 1.955691
• Log P: 1.9556983
• 摩尔折射率: 67.1978 cm^3
• 极化性: 24.607521 Å^3
• 极化表面积: 46.92 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

• 熔点: 122 - 124°C
• 疏水性(logP): 1.437

产品相关信息

• 纯度: 95%