[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)[(2,3,4-trifluorophenyl)methyl]amine

• ChemBase编号: 469576
• 分子式: C15H18F3N3
• 平均质量: 297.3187296
• 单一同位素质量: 297.14528225
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1c(c(c(cc1)F)F)F)C
• Canonical SMILES: CN(Cc1ccc(c(c1F)F)F)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H18F3N3/c1-9-12(10(2)20-19-9)6-7-21(3)8-11-4-5-13(16)15(18)14(11)17/h4-5H,6-8H2,1-3H3,(H,19,20)
• InChIKey: BFBBQGXOIDVJBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)[(2,3,4-trifluorophenyl)methyl]amine
• IUPAC传统名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)[(2,3,4-trifluorophenyl)methyl]amine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(2,3,4-trifluorobenzyl)ethanamine

理论计算性质

JChem

• Acid pKa: 16.27858
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9168144
• LogD (pH = 7.4): 2.5874014
• Log P: 2.9909983
• 摩尔折射率: 78.0461 cm^3
• 极化性: 28.144772 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.02
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5