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

• ChemBase编号: 435329
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(N(CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C22H34N4O/c1-17(2)14-25-10-9-24(15-20(25)6-11-27)16-21-19(4)12-18(3)13-22(21)26-8-5-7-23-26/h5,7-8,12-13,17,20,27H,6,9-11,14-16H2,1-4H3
• InChIKey: RJGNJTOSMQJXEV-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-methylpropyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-1-(2-methylpropyl)piperazin-2-yl)ethanol
• 别名: 2-{4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-1-isobutyl-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): 0.22020108
• LogD (pH = 7.4): 1.6527009
• Log P: 3.5483515
• 摩尔折射率: 113.667 cm^3
• 极化性: 44.164463 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: 4.55
• LOG S: -2.38
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6