2-[3-(1H-imidazol-1-yl)propyl]-6-methyl-4-(trifluoromethyl)pyridine

• ChemBase编号: 775364
• 分子式: C13H14F3N3
• 平均质量: 269.2655696
• 单一同位素质量: 269.11398212
• SMILES: C(c1cc(nc(c1)CCCn1cncc1)C)(F)(F)F
• Canonical SMILES: Cc1nc(CCCn2cncc2)cc(c1)C(F)(F)F
• InChI: InChI=1S/C13H14F3N3/c1-10-7-11(13(14,15)16)8-12(18-10)3-2-5-19-6-4-17-9-19/h4,6-9H,2-3,5H2,1H3
• InChIKey: AZCSTKYLWJJXSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-imidazol-1-yl)propyl]-6-methyl-4-(trifluoromethyl)pyridine
• IUPAC传统名: 2-[3-(imidazol-1-yl)propyl]-6-methyl-4-(trifluoromethyl)pyridine
• 别名: 2-[3-(1H-imidazol-1-yl)propyl]-6-methyl-4-(trifluoromethyl)pyridine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.83
• 极化表面积: 30.71 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0272895
• LogD (pH = 7.4): 2.1140645
• Log P: 2.201617
• 摩尔折射率: 65.8626 cm^3
• 极化性: 24.07358 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 5