{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 471316
• 分子式: C17H17F2N5
• 平均质量: 329.3471864
• 单一同位素质量: 329.14520201
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN(C(c1ncncc1)C)C
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1c[nH]nc1c1ccc(cc1F)F
• InChI: InChI=1S/C17H17F2N5/c1-11(16-5-6-20-10-21-16)24(2)9-12-8-22-23-17(12)14-4-3-13(18)7-15(14)19/h3-8,10-11H,9H2,1-2H3,(H,22,23)
• InChIKey: CPWHTDXCYLKNNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-(4-pyrimidinyl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.180289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4271607
• LogD (pH = 7.4): 2.8268752
• Log P: 2.9885051
• 摩尔折射率: 88.7337 cm^3
• 极化性: 34.092632 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.81
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5