[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)(3,3,3-trifluoro-2-methylpropyl)amine

• ChemBase编号: 770052
• 分子式: C12H20F3N3
• 平均质量: 263.3025096
• 单一同位素质量: 263.16093232
• SMILES: c1(c([nH]nc1C)C)CCN(CC(C(F)(F)F)C)C
• Canonical SMILES: CN(CC(C(F)(F)F)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C12H20F3N3/c1-8(12(13,14)15)7-18(4)6-5-11-9(2)16-17-10(11)3/h8H,5-7H2,1-4H3,(H,16,17)
• InChIKey: VCXVUNPIJGUBGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)(3,3,3-trifluoro-2-methylpropyl)amine
• IUPAC传统名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)(3,3,3-trifluoro-2-methylpropyl)amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3,3,3-trifluoro-N,2-dimethylpropan-1-amine

理论计算性质

JChem

• Acid pKa: 16.278715
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.30849168
• LogD (pH = 7.4): 1.4828827
• Log P: 2.3368113
• 摩尔折射率: 67.3094 cm^3
• 极化性: 24.259521 Å^3
• 极化表面积: 31.92 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: 1
• Log P: 2.68
• LOG S: -2.4
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6