2-(4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 825129
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C27H36N4O2/c1-19-5-6-20(2)25(13-19)27-23(15-28-29-27)17-30-10-11-31(24(18-30)9-12-32)16-22-7-8-26(33-4)21(3)14-22/h5-8,13-15,24,32H,9-12,16-18H2,1-4H3,(H,28,29)
• InChIKey: ZRLBYEBJYLBWIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl)ethanol
• 别名: 2-[4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-(4-methoxy-3-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.470966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8708055
• LogD (pH = 7.4): 3.639873
• Log P: 4.6357126
• 摩尔折射率: 136.1297 cm^3
• 极化性: 53.20616 Å^3
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.79
• LOG S: -3.62
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 7