methyl[3-(1H-pyrazol-1-yl)propyl]{[4-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 505189
• 分子式: C15H18F3N3
• 平均质量: 297.3187296
• 单一同位素质量: 297.14528225
• SMILES: C(c1ccc(CN(CCCn2nccc2)C)cc1)(F)(F)F
• Canonical SMILES: CN(Cc1ccc(cc1)C(F)(F)F)CCCn1cccn1
• InChI: InChI=1S/C15H18F3N3/c1-20(9-3-11-21-10-2-8-19-21)12-13-4-6-14(7-5-13)15(16,17)18/h2,4-8,10H,3,9,11-12H2,1H3
• InChIKey: OGUHTLIPXXIHLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1H-pyrazol-1-yl)propyl]{[4-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: methyl[3-(pyrazol-1-yl)propyl]{[4-(trifluoromethyl)phenyl]methyl}amine
• 别名: N-methyl-3-(1H-pyrazol-1-yl)-N-[4-(trifluoromethyl)benzyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.16813064
• LogD (pH = 7.4): 1.3735993
• Log P: 3.0820317
• 摩尔折射率: 88.4322 cm^3
• 极化性: 28.384274 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.03
• LOG S: -2.95
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7