[(1-ethyl-1H-pyrazol-4-yl)methyl]({[2-fluoro-4-(trifluoromethyl)phenyl]methyl})methylamine

• ChemBase编号: 429706
• 分子式: C15H17F4N3
• 平均质量: 315.3091928
• 单一同位素质量: 315.13586044
• SMILES: c1(cn(nc1)CC)CN(Cc1c(cc(C(F)(F)F)cc1)F)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1ccc(cc1F)C(F)(F)F)C
• InChI: InChI=1S/C15H17F4N3/c1-3-22-9-11(7-20-22)8-21(2)10-12-4-5-13(6-14(12)16)15(17,18)19/h4-7,9H,3,8,10H2,1-2H3
• InChIKey: DURHRQNBIGUDBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl]({[2-fluoro-4-(trifluoromethyl)phenyl]methyl})methylamine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl]({[2-fluoro-4-(trifluoromethyl)phenyl]methyl})methylamine
• 别名: 1-(1-ethyl-1H-pyrazol-4-yl)-N-[2-fluoro-4-(trifluoromethyl)benzyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1852186
• LogD (pH = 7.4): 3.358977
• Log P: 3.444334
• 摩尔折射率: 89.0554 cm^3
• 极化性: 28.170557 Å^3
• 极化表面积: 21.06 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: 0
• Log P: 2.79
• LOG S: -2.87
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6