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

• ChemBase编号: 475281
• 分子式: C24H22F2N4
• 平均质量: 404.4550864
• 单一同位素质量: 404.18125316
• SMILES: n1(nc(c(c1)CN(Cc1ncccc1)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F)Cc1ccccn1
• InChI: InChI=1S/C24H22F2N4/c1-17-7-3-4-9-21(17)24-18(14-29(2)16-20-8-5-6-12-27-20)15-30(28-24)23-11-10-19(25)13-22(23)26/h3-13,15H,14,16H2,1-2H3
• InChIKey: HZCLOUZYTGRMAH-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}(methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]-N-methyl-N-(2-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8033264
• LogD (pH = 7.4): 5.2398987
• Log P: 5.4206347
• 摩尔折射率: 115.1341 cm^3
• 极化性: 45.170364 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.85
• LOG S: -5.6
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6