(2S)-4-methyl-2-phenyl-1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine

• ChemBase编号: 418938
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1[C@H](CN(CC1)C)c1ccccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCN(C[C@@H]1c1ccccc1)C
• InChI: InChI=1S/C24H30N4O3/c1-27-10-11-28(20(16-27)17-8-6-5-7-9-17)15-19-14-25-26-23(19)18-12-21(29-2)24(31-4)22(13-18)30-3/h5-9,12-14,20H,10-11,15-16H2,1-4H3,(H,25,26)/t20-/m1/s1
• InChIKey: SDXNCQDFXXVQOQ-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-phenyl-1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• IUPAC传统名: (2S)-4-methyl-2-phenyl-1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• 别名: (2S)-4-methyl-2-phenyl-1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine

理论计算性质

JChem

• Acid pKa: 14.443575
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6930678
• LogD (pH = 7.4): 2.4654977
• Log P: 3.4102483
• 摩尔折射率: 122.7748 cm^3
• 极化性: 48.618862 Å^3
• 极化表面积: 62.85 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: 6
• 质子供体: 1
• Log P: 3.19
• LOG S: -2.06
• 极化表面积: 62.85 Å^2
• 可自由旋转的化学键: 4