2-{4-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1-methylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 630588
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(C(=O)N2CC(N(CC2)C)CCO)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: OCCC1CN(CCN1C)C(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C18H24N4O3/c1-20-8-9-21(13-15(20)7-10-23)18(24)14-11-19-22(12-14)16-5-3-4-6-17(16)25-2/h3-6,11-12,15,23H,7-10,13H2,1-2H3
• InChIKey: SVPMOPLSFKSWFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-1-methylpiperazin-2-yl}ethanol
• 别名: 2-(4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-1-methyl-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9200469
• LogD (pH = 7.4): 0.3611453
• Log P: 0.47612986
• 摩尔折射率: 96.6327 cm^3
• 极化性: 37.07733 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.15
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5