4-(2-methoxyphenyl)-2-methyl-1-(3-phenyl-1H-pyrazole-4-carbonyl)piperazine

• ChemBase编号: 374262
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)N2C(CN(c3c(OC)cccc3)CC2)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-16-15-25(19-10-6-7-11-20(19)28-2)12-13-26(16)22(27)18-14-23-24-21(18)17-8-4-3-5-9-17/h3-11,14,16H,12-13,15H2,1-2H3,(H,23,24)
• InChIKey: UGRMESJUCGTFCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.779308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6052542
• LogD (pH = 7.4): 3.6054566
• Log P: 3.6056414
• 摩尔折射率: 110.812 cm^3
• 极化性: 42.66496 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: 2.27
• LOG S: -3.88
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4