2-(4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-1-(2,2-dimethylpropyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 630206
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(N(CC(C)(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C23H36N4O/c1-18-13-19(2)21(22(14-18)27-9-6-8-24-27)16-25-10-11-26(17-23(3,4)5)20(15-25)7-12-28/h6,8-9,13-14,20,28H,7,10-12,15-17H2,1-5H3
• InChIKey: LGLVMDOJIFYNHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-1-(2,2-dimethylpropyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-1-(2,2-dimethylpropyl)piperazin-2-yl)ethanol
• 别名: 2-{1-(2,2-dimethylpropyl)-4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6454725
• LogD (pH = 7.4): 2.1538274
• Log P: 3.9263523
• 摩尔折射率: 118.0651 cm^3
• 极化性: 46.01022 Å^3
• 极化表面积: 44.53 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: 4.85
• LOG S: -2.7
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7