{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 428135
• 分子式: C22H17F4N3
• 平均质量: 399.3840928
• 单一同位素质量: 399.13586044
• SMILES: c1(c(c[nH]n1)CNCc1cc(C(F)(F)F)ccc1F)c1c2c(ccc1)cccc2
• Canonical SMILES: Fc1ccc(cc1CNCc1c[nH]nc1c1cccc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C22H17F4N3/c23-20-9-8-17(22(24,25)26)10-15(20)11-27-12-16-13-28-29-21(16)19-7-3-5-14-4-1-2-6-18(14)19/h1-10,13,27H,11-12H2,(H,28,29)
• InChIKey: LXHQXICIEZKQDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-fluoro-5-(trifluoromethyl)phenyl]methyl}({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {[2-fluoro-5-(trifluoromethyl)phenyl]methyl}({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine
• 别名: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-N-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.396697
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0662658
• LogD (pH = 7.4): 4.799509
• Log P: 5.6033545
• 摩尔折射率: 105.0105 cm^3
• 极化性: 40.929436 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.76
• LOG S: -5.29
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 5