dimethyl(1-{3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl}ethyl)amine

• ChemBase编号: 316667
• 分子式: C13H15F3N4
• 平均质量: 284.2802096
• 单一同位素质量: 284.12488116
• SMILES: c1(nc(n[nH]1)c1cc(C(N(C)C)C)ccc1)C(F)(F)F
• Canonical SMILES: CN(C(c1cccc(c1)c1n[nH]c(n1)C(F)(F)F)C)C
• InChI: InChI=1S/C13H15F3N4/c1-8(20(2)3)9-5-4-6-10(7-9)11-17-12(19-18-11)13(14,15)16/h4-8H,1-3H3,(H,17,18,19)
• InChIKey: BMDRKRXMOHTSQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(1-{3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl}ethyl)amine
• IUPAC传统名: dimethyl(1-{3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl}ethyl)amine
• 别名: N,N-dimethyl-1-{3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl}ethanamine

理论计算性质

JChem

• Acid pKa: 6.901712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4698783
• LogD (pH = 7.4): 1.6235678
• Log P: 1.7281641
• 摩尔折射率: 82.743 cm^3
• 极化性: 26.4559 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -2.68
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4