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

• ChemBase编号: 753655
• 分子式: C23H23F2N5
• 平均质量: 407.4590264
• 单一同位素质量: 407.1921522
• SMILES: n1(nc(c(c1)CNCCc1nc(c[nH]1)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNCCc1[nH]cc(n1)C
• InChI: InChI=1S/C23H23F2N5/c1-15-5-3-4-6-19(15)23-17(13-26-10-9-22-27-12-16(2)28-22)14-30(29-23)21-8-7-18(24)11-20(21)25/h3-8,11-12,14,26H,9-10,13H2,1-2H3,(H,27,28)
• InChIKey: ZDRUDVZPMYRUNE-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-methyl-1H-imidazol-2-yl)ethyl]amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}[2-(4-methyl-1H-imidazol-2-yl)ethyl]amine
• 别名: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(4-methyl-1H-imidazol-2-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.023364
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.34392166
• LogD (pH = 7.4): 2.489967
• Log P: 4.4968667
• 摩尔折射率: 114.0912 cm^3
• 极化性: 44.56405 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.08
• LOG S: -6.4
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7