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

• ChemBase编号: 496353
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(C(=O)N2C(CN(c3c(OC)cccc3)CC2)C)c(n[nH]c1)c1sccc1
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1c[nH]nc1c1cccs1
• InChI: InChI=1S/C20H22N4O2S/c1-14-13-23(16-6-3-4-7-17(16)26-2)9-10-24(14)20(25)15-12-21-22-19(15)18-8-5-11-27-18/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,21,22)
• InChIKey: NXNJKXZXGHYZDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.071721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.38231
• LogD (pH = 7.4): 3.3737023
• Log P: 3.3827896
• 摩尔折射率: 107.7019 cm^3
• 极化性: 41.32602 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.78
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4