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

• ChemBase编号: 771574
• 分子式: C23H20F2N4
• 平均质量: 390.4285064
• 单一同位素质量: 390.1656031
• SMILES: n1(nc(c(c1)CNCc1cnccc1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNCc1cccnc1
• InChI: InChI=1S/C23H20F2N4/c1-16-5-2-3-7-20(16)23-18(14-27-13-17-6-4-10-26-12-17)15-29(28-23)22-9-8-19(24)11-21(22)25/h2-12,15,27H,13-14H2,1H3
• InChIKey: GJSIVGAYCCRYSZ-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}(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}(pyridin-3-ylmethyl)amine
• 别名: 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1329563
• LogD (pH = 7.4): 3.7997859
• Log P: 4.956115
• 摩尔折射率: 110.3616 cm^3
• 极化性: 43.325493 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.72
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6