{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amine

• ChemBase编号: 656482
• 分子式: C25H25F2N5
• 平均质量: 433.4963064
• 单一同位素质量: 433.20780227
• SMILES: n1(nc(c(c1)CNCCc1nc(cc(n1)C)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C25H25F2N5/c1-16-6-4-5-7-21(16)25-19(14-28-11-10-24-29-17(2)12-18(3)30-24)15-32(31-25)23-9-8-20(26)13-22(23)27/h4-9,12-13,15,28H,10-11,14H2,1-3H3
• InChIKey: GHMBTGPFZYUALA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amine
• 别名: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(4,6-dimethyl-2-pyrimidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9896042
• LogD (pH = 7.4): 3.40865
• Log P: 5.187326
• 摩尔折射率: 122.5759 cm^3
• 极化性: 47.724533 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.75
• LOG S: -7.33
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7