methyl[(4-methyl-1H-imidazol-5-yl)methyl]{[2-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 783065
• 分子式: C14H16F3N3
• 平均质量: 283.2921496
• 单一同位素质量: 283.12963219
• SMILES: c1(c(nc[nH]1)C)CN(Cc1c(C(F)(F)F)cccc1)C
• Canonical SMILES: CN(Cc1[nH]cnc1C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H16F3N3/c1-10-13(19-9-18-10)8-20(2)7-11-5-3-4-6-12(11)14(15,16)17/h3-6,9H,7-8H2,1-2H3,(H,18,19)
• InChIKey: GUJNBWXSRYUPBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055664
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.4585814
• LogD (pH = 7.4): 2.102515
• Log P: 2.4498653
• 摩尔折射率: 72.6108 cm^3
• 极化性: 26.569036 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.54
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4