[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)[(2,3,6-trifluorophenyl)methyl]amine

• ChemBase编号: 692660
• 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)C(N(Cc1c(c(ccc1F)F)F)C)C
• Canonical SMILES: CN(C(c1c(C)n[nH]c1C)C)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C15H18F3N3/c1-8-14(9(2)20-19-8)10(3)21(4)7-11-12(16)5-6-13(17)15(11)18/h5-6,10H,7H2,1-4H3,(H,19,20)
• InChIKey: IHSNSLZIDQEPSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)[(2,3,6-trifluorophenyl)methyl]amine
• IUPAC传统名: [1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)[(2,3,6-trifluorophenyl)methyl]amine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(2,3,6-trifluorobenzyl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.016448
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.34029
• LogD (pH = 7.4): 3.0923548
• Log P: 3.118912
• 摩尔折射率: 77.7099 cm^3
• 极化性: 28.21691 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.25
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4