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

• ChemBase编号: 327551
• 分子式: C25H21F2N5
• 平均质量: 429.4645464
• 单一同位素质量: 429.17650214
• SMILES: n1(c(c(cn1)C(NCc1ccc(C#Cc2cncnc2)cc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1ccc(cc1)C#Cc1cncnc1)C
• InChI: InChI=1S/C25H21F2N5/c1-17(23-15-31-32(18(23)2)25-10-9-22(26)11-24(25)27)30-14-20-6-3-19(4-7-20)5-8-21-12-28-16-29-13-21/h3-4,6-7,9-13,15-17,30H,14H2,1-2H3
• InChIKey: UVEQOFGAZISZFS-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}({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)amine
• 别名: 1-[1-(2,4-difluorophenyl)-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): 1.5903121
• LogD (pH = 7.4): 3.2403636
• Log P: 4.4409857
• 摩尔折射率: 116.7825 cm^3
• 极化性: 45.48626 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: 3.19
• LOG S: -6.77
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7