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

• ChemBase编号: 393912
• 分子式: C23H23F2N5
• 平均质量: 407.4590264
• 单一同位素质量: 407.1921522
• SMILES: n1(nc(c(c1)CNCCCn1nccc1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNCCCn1cccn1
• InChI: InChI=1S/C23H23F2N5/c1-17-6-2-3-7-20(17)23-18(15-26-10-4-12-29-13-5-11-27-29)16-30(28-23)22-9-8-19(24)14-21(22)25/h2-3,5-9,11,13-14,16,26H,4,10,12,15H2,1H3
• InChIKey: CPPHRUVIYIAXDQ-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}[3-(1H-pyrazol-1-yl)propyl]amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}[3-(pyrazol-1-yl)propyl]amine
• 别名: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(1H-pyrazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5524412
• LogD (pH = 7.4): 2.5692427
• Log P: 4.738855
• 摩尔折射率: 125.7637 cm^3
• 极化性: 44.631927 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.71
• LOG S: -6.41
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 8