{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine

• ChemBase编号: 446024
• 分子式: C23H22FN5
• 平均质量: 387.4526832
• 单一同位素质量: 387.18592395
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN(Cc1ncncc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C)Cc1ccncn1
• InChI: InChI=1S/C23H22FN5/c1-17-3-9-22(10-4-17)29-14-19(13-28(2)15-21-11-12-25-16-26-21)23(27-29)18-5-7-20(24)8-6-18/h3-12,14,16H,13,15H2,1-2H3
• InChIKey: RKHYXVBXLNHZNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine
• 别名: 1-[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]-N-methyl-N-(4-pyrimidinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.325705
• LogD (pH = 7.4): 4.489125
• Log P: 4.572095
• 摩尔折射率: 113.7389 cm^3
• 极化性: 44.646572 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 3.83
• LOG S: -4.81
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6