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

• ChemBase编号: 823688
• 分子式: C14H16F3N3
• 平均质量: 283.2921496
• 单一同位素质量: 283.12963219
• SMILES: C(c1c(CN(Cc2n[nH]c(c2)C)C)cccc1)(F)(F)F
• Canonical SMILES: CN(Cc1ccccc1C(F)(F)F)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C14H16F3N3/c1-10-7-12(19-18-10)9-20(2)8-11-5-3-4-6-13(11)14(15,16)17/h3-7H,8-9H2,1-2H3,(H,18,19)
• InChIKey: QGWBMVZWYKXYMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.485285
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7365445
• LogD (pH = 7.4): 2.9944534
• Log P: 3.1021814
• 摩尔折射率: 73.5019 cm^3
• 极化性: 26.560558 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: 2.98
• LOG S: -2.8
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5