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

• ChemBase编号: 395942
• 分子式: C25H22FN5
• 平均质量: 411.4740832
• 单一同位素质量: 411.18592395
• SMILES: n1(c(c(cn1)C(NCc1ccc(C#Cc2cncnc2)cc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1ccc(cc1)C#Cc1cncnc1)C
• InChI: InChI=1S/C25H22FN5/c1-18(25-16-30-31(19(25)2)24-5-3-4-23(26)12-24)29-15-21-9-6-20(7-10-21)8-11-22-13-27-17-28-14-22/h3-7,9-10,12-14,16-18,29H,15H2,1-2H3
• InChIKey: SJDLZLFMWIGTAJ-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}({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)amine
• IUPAC传统名: {1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)amine
• 别名: 1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[4-(5-pyrimidinylethynyl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4465481
• LogD (pH = 7.4): 3.095999
• Log P: 4.2982836
• 摩尔折射率: 116.5661 cm^3
• 极化性: 45.836864 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -6.5
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7