{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 653194
• 分子式: C24H23F2N5
• 平均质量: 419.4697264
• 单一同位素质量: 419.1921522
• SMILES: n1(c(c(cn1)C(NCc1cnc(nc1)c1cc(ccc1)C)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1cnc(nc1)c1cccc(c1)C)C
• InChI: InChI=1S/C24H23F2N5/c1-15-5-4-6-19(9-15)24-28-12-18(13-29-24)11-27-16(2)21-14-30-31(17(21)3)23-8-7-20(25)10-22(23)26/h4-10,12-14,16,27H,11H2,1-3H3
• InChIKey: SEIHGKCUJYFWCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.58354
• LogD (pH = 7.4): 4.3305607
• Log P: 5.002999
• 摩尔折射率: 129.3982 cm^3
• 极化性: 45.35949 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -6.83
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6