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

• ChemBase编号: 853779
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN1CC(N(CC1)C)c1ccccc1
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C23H28N4O2/c1-26-11-12-27(16-21(26)17-7-5-4-6-8-17)15-18-14-24-25-23(18)20-10-9-19(28-2)13-22(20)29-3/h4-10,13-14,21H,11-12,15-16H2,1-3H3,(H,24,25)
• InChIKey: QRZOCRGUNLWBQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.310774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66898406
• LogD (pH = 7.4): 2.416517
• Log P: 3.5679195
• 摩尔折射率: 116.3116 cm^3
• 极化性: 46.1228 Å^3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -2.54
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 4