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

• ChemBase编号: 664942
• 分子式: C24H23ClFN5
• 平均质量: 435.9243232
• 单一同位素质量: 435.16260166
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCCc1nc(cc(n1)C)C)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C24H23ClFN5/c1-16-13-17(2)29-23(28-16)11-12-27-14-18-15-31(20-9-7-19(26)8-10-20)30-24(18)21-5-3-4-6-22(21)25/h3-10,13,15,27H,11-12,14H2,1-2H3
• InChIKey: PWUZKGWKHLAHMP-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-(4,6-dimethylpyrimidin-2-yl)ethyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(4,6-dimethyl-2-pyrimidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9071207
• LogD (pH = 7.4): 3.326356
• Log P: 5.1047363
• 摩尔折射率: 122.1231 cm^3
• 极化性: 48.186893 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.81
• LOG S: -7.17
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7