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

• ChemBase编号: 383745
• 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)CNCCc1nc(c[nH]1)C)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCc1[nH]cc(n1)C
• InChI: InChI=1S/C22H21ClFN5/c1-15-12-26-21(27-15)10-11-25-13-16-14-29(18-8-6-17(24)7-9-18)28-22(16)19-4-2-3-5-20(19)23/h2-9,12,14,25H,10-11,13H2,1H3,(H,26,27)
• InChIKey: RIVAYWJLHKQSQY-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-(4-methyl-1H-imidazol-2-yl)ethyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}[2-(4-methyl-1H-imidazol-2-yl)ethyl]amine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(4-methyl-1H-imidazol-2-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.023364
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.29192585
• LogD (pH = 7.4): 2.4381816
• Log P: 4.444788
• 摩尔折射率: 113.6384 cm^3
• 极化性: 45.0253 Å^3
• 极化表面积: 58.53 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: 4
• 质子供体: 2
• Log P: 4.13
• LOG S: -6.24
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7