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

• ChemBase编号: 714186
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(N(CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C22H34N4O/c1-16(2)13-26-9-8-25(15-20(26)7-10-27)14-19-12-23-24-22(19)21-11-17(3)5-6-18(21)4/h5-6,11-12,16,20,27H,7-10,13-15H2,1-4H3,(H,23,24)
• InChIKey: ZOTLTOWLVYNTHU-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-(2-methylpropyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-(2-methylpropyl)piperazin-2-yl)ethanol
• 别名: 2-(4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-isobutyl-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 14.470968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.51674503
• LogD (pH = 7.4): 2.018256
• Log P: 3.7997925
• 摩尔折射率: 113.7569 cm^3
• 极化性: 44.862843 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 4.14
• LOG S: -2.5
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6