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

• ChemBase编号: 586535
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: n1(nc(c(c1)CN1CCN(CCC(=O)N)CC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: NC(=O)CCN1CCN(CC1)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C25H31N5O/c1-19-8-9-20(2)23(16-19)30-18-22(25(27-30)21-6-4-3-5-7-21)17-29-14-12-28(13-15-29)11-10-24(26)31/h3-9,16,18H,10-15,17H2,1-2H3,(H2,26,31)
• InChIKey: YPLFUTKULBUCQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.493702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91050416
• LogD (pH = 7.4): 2.6563234
• Log P: 3.8155525
• 摩尔折射率: 126.4653 cm^3
• 极化性: 50.22038 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: 4.38
• LOG S: -2.75
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 7