3-(4-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)propanamide

• ChemBase编号: 850482
• 分子式: C23H28FN5OS
• 平均质量: 441.5647232
• 单一同位素质量: 441.19985976
• SMILES: n1(nc(c(c1)CN1CCN(CCC(=O)N)CC1)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: NC(=O)CCN1CCN(CC1)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C23H28FN5OS/c1-16-13-19(17(2)31-16)23-18(15-29(26-23)21-6-4-3-5-20(21)24)14-28-11-9-27(10-12-28)8-7-22(25)30/h3-6,13,15H,7-12,14H2,1-2H3,(H2,25,30)
• InChIKey: WDFPNRXIHPDBAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)propanamide
• IUPAC传统名: 3-(4-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}piperazin-1-yl)propanamide
• 别名: 3-(4-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-piperazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.490963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1775934
• LogD (pH = 7.4): 2.93836
• Log P: 4.0035753
• 摩尔折射率: 123.8177 cm^3
• 极化性: 48.452408 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: 4.08
• LOG S: -3.0
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 7