2-methyl-4-(2-methylphenyl)-1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperazine

• ChemBase编号: 484524
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)c(n[nH]c1)c1sccc1
• Canonical SMILES: CC1CN(CCN1C(=O)c1c[nH]nc1c1cccs1)c1ccccc1C
• InChI: InChI=1S/C20H22N4OS/c1-14-6-3-4-7-17(14)23-9-10-24(15(2)13-23)20(25)16-12-21-22-19(16)18-8-5-11-26-18/h3-8,11-12,15H,9-10,13H2,1-2H3,(H,21,22)
• InChIKey: LOCYTCLIFTXQCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(2-methylphenyl)-1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperazine
• IUPAC传统名: 2-methyl-4-(2-methylphenyl)-1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperazine
• 别名: 2-methyl-4-(2-methylphenyl)-1-{[3-(2-thienyl)-1H-pyrazol-4-yl]carbonyl}piperazine

理论计算性质

JChem

• Acid pKa: 9.071723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.045306
• LogD (pH = 7.4): 4.044692
• Log P: 4.053882
• 摩尔折射率: 106.2799 cm^3
• 极化性: 40.57239 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.04
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3