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

• ChemBase编号: 451937
• 分子式: C25H27F2N5
• 平均质量: 435.5121864
• 单一同位素质量: 435.22345233
• SMILES: n1(nc(c(c1)CN(CCc1c([nH]nc1C)C)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C25H27F2N5/c1-16-7-5-6-8-21(16)25-19(14-31(4)12-11-22-17(2)28-29-18(22)3)15-32(30-25)24-10-9-20(26)13-23(24)27/h5-10,13,15H,11-12,14H2,1-4H3,(H,28,29)
• InChIKey: NVULBQUATBINSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• 别名: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 16.27858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2516088
• LogD (pH = 7.4): 3.8191633
• Log P: 5.480612
• 摩尔折射率: 125.9968 cm^3
• 极化性: 48.15894 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.98
• LOG S: -6.68
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7