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

• ChemBase编号: 424728
• 分子式: C24H27F2N5O
• 平均质量: 439.5008864
• 单一同位素质量: 439.21836695
• SMILES: n1(nc(c(c1)CN1CCN(CCC(=O)N)CC1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: NC(=O)CCN1CCN(CC1)Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C24H27F2N5O/c1-17-4-2-3-5-20(17)24-18(15-30-12-10-29(11-13-30)9-8-23(27)32)16-31(28-24)22-7-6-19(25)14-21(22)26/h2-7,14,16H,8-13,15H2,1H3,(H2,27,32)
• InChIKey: LXJCGZISGNSHLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)propanamide
• IUPAC传统名: 3-(4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}piperazin-1-yl)propanamide
• 别名: 3-(4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-piperazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.492098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7193489
• LogD (pH = 7.4): 2.4729908
• Log P: 3.5875351
• 摩尔折射率: 121.8569 cm^3
• 极化性: 47.682293 Å^3
• 极化表面积: 67.39 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: 4.13
• LOG S: -2.72
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 7