4-{[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 786504
• 分子式: C14H14F3N3O2
• 平均质量: 313.2750696
• 单一同位素质量: 313.10381136
• SMILES: c1(c(c[nH]n1)CN(Cc1c(C(F)(F)F)cccc1)C)C(=O)O
• Canonical SMILES: CN(Cc1ccccc1C(F)(F)F)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C14H14F3N3O2/c1-20(8-10-6-18-19-12(10)13(21)22)7-9-4-2-3-5-11(9)14(15,16)17/h2-6H,7-8H2,1H3,(H,18,19)(H,21,22)
• InChIKey: KPYRULFTUKISST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-({methyl[2-(trifluoromethyl)benzyl]amino}methyl)-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8964057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13685305
• LogD (pH = 7.4): -0.003256366
• Log P: 0.1364838
• 摩尔折射率: 75.7586 cm^3
• 极化性: 27.308079 Å^3
• 极化表面积: 69.22 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: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.18
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5