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

• ChemBase编号: 479586
• 分子式: C23H20ClFN4
• 平均质量: 406.8831032
• 单一同位素质量: 406.13605256
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCCc1cnccc1)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCc1cccnc1
• InChI: InChI=1S/C23H20ClFN4/c24-22-6-2-1-5-21(22)23-18(15-27-13-11-17-4-3-12-26-14-17)16-29(28-23)20-9-7-19(25)8-10-20/h1-10,12,14,16,27H,11,13,15H2
• InChIKey: CQUHQQOPIXROFE-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-(pyridin-3-yl)ethyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}[2-(pyridin-3-yl)ethyl]amine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(3-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.009578
• LogD (pH = 7.4): 3.0836644
• Log P: 5.1926975
• 摩尔折射率: 114.6638 cm^3
• 极化性: 45.560654 Å^3
• 极化表面积: 42.74 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: 4
• 质子供体: 1
• Log P: 4.78
• LOG S: -6.08
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 7