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

• ChemBase编号: 711397
• 分子式: C25H24F2N4
• 平均质量: 418.4816664
• 单一同位素质量: 418.19690323
• SMILES: n1(nc(c(c1)CNCc1ncc(cc1)CC)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: CCc1ccc(nc1)CNCc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C25H24F2N4/c1-3-18-8-10-21(29-13-18)15-28-14-19-16-31(24-11-9-20(26)12-23(24)27)30-25(19)22-7-5-4-6-17(22)2/h4-13,16,28H,3,14-15H2,1-2H3
• InChIKey: KVXNSMJIQAAJFL-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}[(5-ethylpyridin-2-yl)methyl]amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}[(5-ethylpyridin-2-yl)methyl]amine
• 别名: 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]-N-[(5-ethyl-2-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7465541
• LogD (pH = 7.4): 5.4547515
• Log P: 5.995577
• 摩尔折射率: 119.4816 cm^3
• 极化性: 46.935837 Å^3
• 极化表面积: 42.74 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: 4.8
• LOG S: -7.06
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6