2-[1-(2,2-dimethylpropyl)-4-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 562636
• 分子式: C16H30N4O
• 平均质量: 294.4356
• 单一同位素质量: 294.2419616
• SMILES: N1(C(CN(Cc2[nH]nc(c2)C)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C16H30N4O/c1-13-9-14(18-17-13)10-19-6-7-20(12-16(2,3)4)15(11-19)5-8-21/h9,15,21H,5-8,10-12H2,1-4H3,(H,17,18)
• InChIKey: YBILIRBYGBYONT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-[(5-methyl-2H-pyrazol-3-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(2,2-dimethylpropyl)-4-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• 极化性: 33.93767 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.588491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9471519
• LogD (pH = 7.4): -0.28738233
• Log P: 1.1692463
• 摩尔折射率: 87.7774 cm^3

Provided by Chembridge

• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -0.91