methyl({[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}){[3-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 862670
• 分子式: C16H20F3N3
• 平均质量: 311.3453096
• 单一同位素质量: 311.16093232
• SMILES: c1(n(cnc1)C(C)C)CN(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: CN(Cc1cncn1C(C)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N3/c1-12(2)22-11-20-8-15(22)10-21(3)9-13-5-4-6-14(7-13)16(17,18)19/h4-8,11-12H,9-10H2,1-3H3
• InChIKey: USLVLCTVHVIGFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}){[3-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: [(3-isopropylimidazol-4-yl)methyl](methyl){[3-(trifluoromethyl)phenyl]methyl}amine
• 别名: 1-(1-isopropyl-1H-imidazol-5-yl)-N-methyl-N-[3-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6707913
• LogD (pH = 7.4): 3.0160494
• Log P: 3.3155544
• 摩尔折射率: 82.0834 cm^3
• 极化性: 30.211311 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.91
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6