2-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 560013
• 分子式: C13H24N4O
• 平均质量: 252.35586
• 单一同位素质量: 252.19501141
• SMILES: c1(cn(nc1)CC)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cnn(c1)CC
• InChI: InChI=1S/C13H24N4O/c1-3-17-10-12(8-14-17)9-16-6-5-15(2)13(11-16)4-7-18/h8,10,13,18H,3-7,9,11H2,1-2H3
• InChIKey: AIBSTRZVEYPNFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethylpyrazol-4-yl)methyl]-1-methylpiperazin-2-yl}ethanol
• 别名: 2-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6525614
• LogD (pH = 7.4): -0.8781453
• Log P: -0.023945028
• 摩尔折射率: 85.1307 cm^3
• 极化性: 28.409842 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -0.06
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4