2-[1-(2,2-dimethylpropyl)-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 539165
• 分子式: C19H36N4O
• 平均质量: 336.51534
• 单一同位素质量: 336.28891179
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(N(CC(C)(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cnn(c1C)CCC
• InChI: InChI=1S/C19H36N4O/c1-6-8-23-16(2)17(12-20-23)13-21-9-10-22(15-19(3,4)5)18(14-21)7-11-24/h12,18,24H,6-11,13-15H2,1-5H3
• InChIKey: XAMXCWJUWGOWFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(2,2-dimethylpropyl)-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-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): -0.8122128
• LogD (pH = 7.4): 0.8362686
• Log P: 2.3204427
• 摩尔折射率: 112.9467 cm^3
• 极化性: 39.38669 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 3.24
• LOG S: -1.66
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6