1-{3-[4-(trifluoromethyl)phenyl]propyl}-1H-imidazole

• ChemBase编号: 326240
• 分子式: C13H13F3N2
• 平均质量: 254.2509296
• 单一同位素质量: 254.10308309
• SMILES: C(c1ccc(cc1)CCCn1cncc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)CCCn1cncc1)(F)F
• InChI: InChI=1S/C13H13F3N2/c14-13(15,16)12-5-3-11(4-6-12)2-1-8-18-9-7-17-10-18/h3-7,9-10H,1-2,8H2
• InChIKey: IZRBFEUSKHXJSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(trifluoromethyl)phenyl]propyl}-1H-imidazole
• IUPAC传统名: 1-{3-[4-(trifluoromethyl)phenyl]propyl}imidazole
• 别名: 1-{3-[4-(trifluoromethyl)phenyl]propyl}-1H-imidazole

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.881137
• LogD (pH = 7.4): 3.3453026
• Log P: 3.4140034
• 摩尔折射率: 63.8518 cm^3
• 极化性: 23.152584 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.61
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 5