{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({imidazo[1,2-a]pyrimidin-2-ylmethyl})amine

• ChemBase编号: 622560
• 分子式: C23H18ClFN6
• 平均质量: 432.8806232
• 单一同位素质量: 432.12655051
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCc1nc2n(c1)cccn2)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCc1nc2n(c1)cccn2
• InChI: InChI=1S/C23H18ClFN6/c24-21-5-2-1-4-20(21)22-16(14-31(29-22)19-8-6-17(25)7-9-19)12-26-13-18-15-30-11-3-10-27-23(30)28-18/h1-11,14-15,26H,12-13H2
• InChIKey: GQICEYFEFFJOCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({imidazo[1,2-a]pyrimidin-2-ylmethyl})amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}({imidazo[1,2-a]pyrimidin-2-ylmethyl})amine
• 别名: 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7412032
• LogD (pH = 7.4): 3.4589772
• Log P: 4.0372295
• 摩尔折射率: 120.2751 cm^3
• 极化性: 46.755398 Å^3
• 极化表面积: 60.04 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: 6
• 质子供体: 1
• Log P: 3.29
• LOG S: -6.23
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 6