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

• ChemBase编号: 470298
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1CCN(CC1)C1CCCCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C23H34N4O3/c1-28-20-13-17(14-21(29-2)23(20)30-3)22-18(15-24-25-22)16-26-9-11-27(12-10-26)19-7-5-4-6-8-19/h13-15,19H,4-12,16H2,1-3H3,(H,24,25)
• InChIKey: DNJXGGJHGZVULR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4437895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08336313
• LogD (pH = 7.4): 1.4806885
• Log P: 3.4252787
• 摩尔折射率: 119.5062 cm^3
• 极化性: 47.495197 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: 3.43
• LOG S: -2.28
• 极化表面积: 62.85 Å^2
• 可自由旋转的化学键: 4