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

• ChemBase编号: 660176
• 分子式: C24H24FN5
• 平均质量: 401.4792632
• 单一同位素质量: 401.20157401
• SMILES: n1(c(c(cn1)C(NCc1cnc(nc1)c1c(C)cccc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1cnc(nc1)c1ccccc1C)C
• InChI: InChI=1S/C24H24FN5/c1-16-7-4-5-10-22(16)24-27-13-19(14-28-24)12-26-17(2)23-15-29-30(18(23)3)21-9-6-8-20(25)11-21/h4-11,13-15,17,26H,12H2,1-3H3
• InChIKey: MIGOMXHXKUFBTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[2-(2-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: {1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}({[2-(2-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-{[2-(2-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): 2.4346461
• LogD (pH = 7.4): 4.1818805
• Log P: 4.856028
• 摩尔折射率: 129.1818 cm^3
• 极化性: 45.726143 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: 3.44
• LOG S: -6.38
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6