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

• ChemBase编号: 653275
• 分子式: C23H23F2N5
• 平均质量: 407.4590264
• 单一同位素质量: 407.1921522
• SMILES: n1(nc(c(c1)CNCCc1cn(nc1)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNCCc1cnn(c1)C
• InChI: InChI=1S/C23H23F2N5/c1-16-5-3-4-6-20(16)23-18(13-26-10-9-17-12-27-29(2)14-17)15-30(28-23)22-8-7-19(24)11-21(22)25/h3-8,11-12,14-15,26H,9-10,13H2,1-2H3
• InChIKey: AKTVWWBBEYBVSH-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-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7135243
• LogD (pH = 7.4): 2.788014
• Log P: 4.8903084
• 摩尔折射率: 126.1769 cm^3
• 极化性: 44.552765 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.09
• LOG S: -6.59
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 7