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

• ChemBase编号: 707945
• 分子式: C25H27F2N5
• 平均质量: 435.5121864
• 单一同位素质量: 435.22345233
• SMILES: n1(nc(c(c1)CNCc1c(n(nc1C)CC)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: CCn1nc(c(c1C)CNCc1cn(nc1c1ccccc1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C25H27F2N5/c1-5-31-18(4)22(17(3)29-31)14-28-13-19-15-32(24-11-10-20(26)12-23(24)27)30-25(19)21-9-7-6-8-16(21)2/h6-12,15,28H,5,13-14H2,1-4H3
• InChIKey: MIRVHLDDMZHPHP-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}[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amine
• 别名: 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4860258
• LogD (pH = 7.4): 4.1606116
• Log P: 5.2893867
• 摩尔折射率: 135.9117 cm^3
• 极化性: 48.15304 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 4.35
• LOG S: -7.04
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6