{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}(4,4,4-trifluorobutan-2-yl)amine

• ChemBase编号: 339692
• 分子式: C14H15F4N3
• 平均质量: 301.2826128
• 单一同位素质量: 301.12021038
• SMILES: n1(ncc(c1)CNC(CC(F)(F)F)C)c1cc(F)ccc1
• Canonical SMILES: CC(CC(F)(F)F)NCc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C14H15F4N3/c1-10(6-14(16,17)18)19-7-11-8-20-21(9-11)13-4-2-3-12(15)5-13/h2-5,8-10,19H,6-7H2,1H3
• InChIKey: STGFPXWNRPOZGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}(4,4,4-trifluorobutan-2-yl)amine
• IUPAC传统名: {[1-(3-fluorophenyl)pyrazol-4-yl]methyl}(4,4,4-trifluorobutan-2-yl)amine
• 别名: 4,4,4-trifluoro-N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}butan-2-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.32715878
• LogD (pH = 7.4): 2.069493
• Log P: 3.056505
• 摩尔折射率: 72.2048 cm^3
• 极化性: 27.06749 Å^3
• 极化表面积: 29.85 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: -2.68
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5