methyl(1H-pyrazol-3-ylmethyl){[2-(trifluoromethoxy)phenyl]methyl}amine

• ChemBase编号: 389398
• 分子式: C13H14F3N3O
• 平均质量: 285.2649696
• 单一同位素质量: 285.10889674
• SMILES: C(Oc1c(CN(Cc2n[nH]cc2)C)cccc1)(F)(F)F
• Canonical SMILES: CN(Cc1ccccc1OC(F)(F)F)Cc1n[nH]cc1
• InChI: InChI=1S/C13H14F3N3O/c1-19(9-11-6-7-17-18-11)8-10-4-2-3-5-12(10)20-13(14,15)16/h2-7H,8-9H2,1H3,(H,17,18)
• InChIKey: RPPVRIRKPFAKGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.19096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.561328
• LogD (pH = 7.4): 3.4199138
• Log P: 3.4558833
• 摩尔折射率: 65.4488 cm^3
• 极化性: 25.57547 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -2.75
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6