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

• ChemBase编号: 834004
• 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)CNCc1nn(c(c1)C)C)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCc1cc(n(n1)C)C
• InChI: InChI=1S/C22H21ClFN5/c1-15-11-18(26-28(15)2)13-25-12-16-14-29(19-9-7-17(24)8-10-19)27-22(16)20-5-3-4-6-21(20)23/h3-11,14,25H,12-13H2,1-2H3
• InChIKey: SJFNJMQVGYJFPA-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}[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}[(1,5-dimethylpyrazol-3-yl)methyl]amine
• 别名: 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7187672
• LogD (pH = 7.4): 4.392433
• Log P: 4.8306017
• 摩尔折射率: 125.5966 cm^3
• 极化性: 45.01066 Å^3
• 极化表面积: 47.67 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: 3.71
• LOG S: -6.76
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6