2-[1-(2,2-dimethylpropyl)-4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 458059
• 分子式: C18H34N4O
• 平均质量: 322.48876
• 单一同位素质量: 322.27326173
• SMILES: c1(c(nn(c1)CC)C)CN1CC(N(CC(C)(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cn(nc1C)CC
• InChI: InChI=1S/C18H34N4O/c1-6-22-12-16(15(2)19-22)11-20-8-9-21(14-18(3,4)5)17(13-20)7-10-23/h12,17,23H,6-11,13-14H2,1-5H3
• InChIKey: HMCVYSKUWYAOMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(2,2-dimethylpropyl)-4-[(1-ethyl-3-methyl-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): -1.3937998
• LogD (pH = 7.4): 0.26101756
• Log P: 1.7297292
• 摩尔折射率: 107.8645 cm^3
• 极化性: 37.541634 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: 2.71
• LOG S: -1.4
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6