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

• ChemBase编号: 532557
• 分子式: C17H32N4O
• 平均质量: 308.46218
• 单一同位素质量: 308.25761166
• SMILES: c1(cn(nc1)CC)CN1CC(N(CC(C)(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C17H32N4O/c1-5-21-12-15(10-18-21)11-19-7-8-20(14-17(2,3)4)16(13-19)6-9-22/h10,12,16,22H,5-9,11,13-14H2,1-4H3
• InChIKey: XODGQEYPHWSAOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-[(1-ethylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(2,2-dimethylpropyl)-4-[(1-ethyl-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): -1.5227706
• LogD (pH = 7.4): 0.13288172
• Log P: 1.598359
• 摩尔折射率: 103.273 cm^3
• 极化性: 35.779392 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: 2.49
• LOG S: -0.93
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6