1-[(3-chlorophenyl)methyl]-4-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine

• ChemBase编号: 343625
• 分子式: C23H27ClN4O2
• 平均质量: 426.93908
• 单一同位素质量: 426.1822538
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H27ClN4O2/c1-29-20-6-7-21(22(13-20)30-2)23-18(14-25-26-23)16-28-10-8-27(9-11-28)15-17-4-3-5-19(24)12-17/h3-7,12-14H,8-11,15-16H2,1-2H3,(H,25,26)
• InChIKey: AASJXAJVBCTIFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-4-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-4-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• 别名: 1-(3-chlorobenzyl)-4-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine

理论计算性质

JChem

• Acid pKa: 14.310777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9132316
• LogD (pH = 7.4): 3.6238453
• Log P: 4.112197
• 摩尔折射率: 121.4462 cm^3
• 极化性: 47.9513 Å^3
• 极化表面积: 53.62 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: 5
• 质子供体: 1
• Log P: 4.24
• LOG S: -3.18
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 5