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

• ChemBase编号: 787706
• 分子式: C11H14F3N5
• 平均质量: 273.2575696
• 单一同位素质量: 273.12013013
• SMILES: c1(n[nH]c(c1)CN(Cc1n[nH]c(c1)C)C)C(F)(F)F
• Canonical SMILES: CN(Cc1[nH]nc(c1)C(F)(F)F)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C11H14F3N5/c1-7-3-8(16-15-7)5-19(2)6-9-4-10(18-17-9)11(12,13)14/h3-4H,5-6H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: KIJOHTINQRKBEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.096975
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2863096
• LogD (pH = 7.4): 1.703111
• Log P: 1.7122169
• 摩尔折射率: 66.6948 cm^3
• 极化性: 23.551386 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.59
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4