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

• ChemBase编号: 550707
• 分子式: C22H21ClFN5
• 平均质量: 409.8870432
• 单一同位素质量: 409.1469516
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCCc1cn(nc1)C)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCc1cnn(c1)C
• InChI: InChI=1S/C22H21ClFN5/c1-28-14-16(12-26-28)10-11-25-13-17-15-29(19-8-6-18(24)7-9-19)27-22(17)20-4-2-3-5-21(20)23/h2-9,12,14-15,25H,10-11,13H2,1H3
• InChIKey: LYLRRVQKUNAILI-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-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6614952
• LogD (pH = 7.4): 2.7362297
• Log P: 4.8382297
• 摩尔折射率: 125.7241 cm^3
• 极化性: 45.013954 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 4.15
• LOG S: -6.4
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 7