{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(4,6-dimethylpyrimidin-2-yl)methyl]amine

• ChemBase编号: 780852
• 分子式: C23H21ClFN5
• 平均质量: 421.8977432
• 单一同位素质量: 421.1469516
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCc1nc(cc(n1)C)C)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCc1nc(C)cc(n1)C
• InChI: InChI=1S/C23H21ClFN5/c1-15-11-16(2)28-22(27-15)13-26-12-17-14-30(19-9-7-18(25)8-10-19)29-23(17)20-5-3-4-6-21(20)24/h3-11,14,26H,12-13H2,1-2H3
• InChIKey: LTJPFMPAPVACFS-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}[(4,6-dimethylpyrimidin-2-yl)methyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}[(4,6-dimethylpyrimidin-2-yl)methyl]amine
• 别名: 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6959198
• LogD (pH = 7.4): 4.835977
• Log P: 4.913956
• 摩尔折射率: 117.4237 cm^3
• 极化性: 46.419292 Å^3
• 极化表面积: 55.63 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: 3.87
• LOG S: -6.48
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6