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

• ChemBase编号: 632590
• 分子式: C22H19ClFN5
• 平均质量: 407.8711632
• 单一同位素质量: 407.13130153
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNC(c1ncncc1)C)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNC(c1ccncn1)C
• InChI: InChI=1S/C22H19ClFN5/c1-15(21-10-11-25-14-27-21)26-12-16-13-29(18-8-6-17(24)7-9-18)28-22(16)19-4-2-3-5-20(19)23/h2-11,13-15,26H,12H2,1H3
• InChIKey: XNHROCXMZDGYSU-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}[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(4-pyrimidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7939444
• LogD (pH = 7.4): 4.4486465
• Log P: 4.8484344
• 摩尔折射率: 112.7017 cm^3
• 极化性: 44.732037 Å^3
• 极化表面积: 55.63 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: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -5.68
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6