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

• ChemBase编号: 543174
• 分子式: C17H14F4N4
• 平均质量: 350.3134728
• 单一同位素质量: 350.11545935
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(C(F)(F)F)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C17H14F4N4/c18-14-5-3-11(4-6-14)15-13(10-24-25-15)9-23-16(17(19,20)21)12-2-1-7-22-8-12/h1-8,10,16,23H,9H2,(H,24,25)
• InChIKey: OGVAQWCBYGJNNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503362
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5170758
• LogD (pH = 7.4): 3.5330138
• Log P: 3.5332203
• 摩尔折射率: 85.55 cm^3
• 极化性: 32.671852 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -1.43
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5