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

• ChemBase编号: 649033
• 分子式: C24H22F2N4
• 平均质量: 404.4550864
• 单一同位素质量: 404.18125316
• SMILES: n1(nc(c(c1)CNCCc1ccncc1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNCCc1ccncc1
• InChI: InChI=1S/C24H22F2N4/c1-17-4-2-3-5-21(17)24-19(15-28-13-10-18-8-11-27-12-9-18)16-30(29-24)23-7-6-20(25)14-22(23)26/h2-9,11-12,14,16,28H,10,13,15H2,1H3
• InChIKey: BZBNIOLQSAWHSK-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-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}[2-(pyridin-4-yl)ethyl]amine
• 别名: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(4-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.842606
• LogD (pH = 7.4): 3.099083
• Log P: 5.244776
• 摩尔折射率: 115.1166 cm^3
• 极化性: 45.0931 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: 4.71
• LOG S: -6.28
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 7