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

• ChemBase编号: 331171
• 分子式: C24H20ClFN6
• 平均质量: 446.9072032
• 单一同位素质量: 446.14220057
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCCc1nc2n(c1)cccn2)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCc1nc2n(c1)cccn2
• InChI: InChI=1S/C24H20ClFN6/c25-22-5-2-1-4-21(22)23-17(15-32(30-23)20-8-6-18(26)7-9-20)14-27-12-10-19-16-31-13-3-11-28-24(31)29-19/h1-9,11,13,15-16,27H,10,12,14H2
• InChIKey: QKQGXILARKVZQP-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}(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)amine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-imidazo[1,2-a]pyrimidin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1087312
• LogD (pH = 7.4): 2.246914
• Log P: 4.2742424
• 摩尔折射率: 124.9745 cm^3
• 极化性: 48.52372 Å^3
• 极化表面积: 60.04 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: 6
• 质子供体: 1
• Log P: 4.0
• LOG S: -6.65
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 7