methyl[(4-methyl-1H-imidazol-2-yl)methyl]{[3-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 556744
• 分子式: C14H16F3N3
• 平均质量: 283.2921496
• 单一同位素质量: 283.12963219
• SMILES: n1c([nH]cc1C)CN(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H16F3N3/c1-10-7-18-13(19-10)9-20(2)8-11-4-3-5-12(6-11)14(15,16)17/h3-7H,8-9H2,1-2H3,(H,18,19)
• InChIKey: DOIGVNKSJOMMFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010587
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3953314
• LogD (pH = 7.4): 2.520595
• Log P: 2.6030307
• 摩尔折射率: 72.0603 cm^3
• 极化性: 26.569658 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: 2.73
• LOG S: -2.59
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5