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

• ChemBase编号: 657281
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CCN(CCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCN1CCN(CC1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C25H31N5O/c1-19-6-8-23(9-7-19)30-18-22(25(27-30)21-5-3-4-20(2)16-21)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: CONRJFQPTVTQNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.493832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9087878
• LogD (pH = 7.4): 2.6542041
• Log P: 3.8155525
• 摩尔折射率: 126.4653 cm^3
• 极化性: 50.219234 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: -2.83
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 7