[2-(1-phenyl-1H-pyrazol-4-yl)ethyl](4,4,4-trifluorobutan-2-yl)amine

• ChemBase编号: 345943
• 分子式: C15H18F3N3
• 平均质量: 297.3187296
• 单一同位素质量: 297.14528225
• SMILES: n1(ncc(c1)CCNC(CC(F)(F)F)C)c1ccccc1
• Canonical SMILES: CC(CC(F)(F)F)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C15H18F3N3/c1-12(9-15(16,17)18)19-8-7-13-10-20-21(11-13)14-5-3-2-4-6-14/h2-6,10-12,19H,7-9H2,1H3
• InChIKey: MIORVDZESQHQKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1-phenyl-1H-pyrazol-4-yl)ethyl](4,4,4-trifluorobutan-2-yl)amine
• IUPAC传统名: [2-(1-phenylpyrazol-4-yl)ethyl](4,4,4-trifluorobutan-2-yl)amine
• 别名: 4,4,4-trifluoro-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]butan-2-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.019002257
• LogD (pH = 7.4): 1.4938668
• Log P: 3.1838338
• 摩尔折射率: 76.7434 cm^3
• 极化性: 29.040764 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.22
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 6