N,N-dimethyl-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]aniline

• ChemBase编号: 388620
• 分子式: C11H11F3N4
• 平均质量: 256.2270496
• 单一同位素质量: 256.09358103
• SMILES: c1(nc(n[nH]1)c1cc(N(C)C)ccc1)C(F)(F)F
• Canonical SMILES: CN(c1cccc(c1)c1n[nH]c(n1)C(F)(F)F)C
• InChI: InChI=1S/C11H11F3N4/c1-18(2)8-5-3-4-7(6-8)9-15-10(17-16-9)11(12,13)14/h3-6H,1-2H3,(H,15,16,17)
• InChIKey: MKTSPQFXQUFTBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]aniline
• IUPAC传统名: N,N-dimethyl-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]aniline
• 别名: N,N-dimethyl-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]aniline

理论计算性质

JChem

• Acid pKa: 6.933403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.419476
• LogD (pH = 7.4): 2.9069185
• Log P: 3.4680252
• 摩尔折射率: 74.2101 cm^3
• 极化性: 22.472334 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.57
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3