{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 756314
• 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)CNCc1c([nH]nc1C)C)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCc1c(C)n[nH]c1C
• InChI: InChI=1S/C22H21ClFN5/c1-14-20(15(2)27-26-14)12-25-11-16-13-29(18-9-7-17(24)8-10-18)28-22(16)19-5-3-4-6-21(19)23/h3-10,13,25H,11-12H2,1-2H3,(H,26,27)
• InChIKey: DMZMQWKKSZYRMS-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}[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
• 别名: 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 15.049412
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.945374
• LogD (pH = 7.4): 3.6165864
• Log P: 4.756824
• 摩尔折射率: 115.4943 cm^3
• 极化性: 45.010395 Å^3
• 极化表面积: 58.53 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: 4
• 质子供体: 2
• Log P: 3.87
• LOG S: -5.76
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6