2-{4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 316006
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: c1(c(n(nc1)CC)C)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cnn(c1C)CC
• InChI: InChI=1S/C14H26N4O/c1-4-18-12(2)13(9-15-18)10-17-7-6-16(3)14(11-17)5-8-19/h9,14,19H,4-8,10-11H2,1-3H3
• InChIKey: DWKRTDRQBMPCHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylpiperazin-2-yl}ethanol
• 别名: 2-{4-[(1-ethyl-5-methyl-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): -2.5000064
• LogD (pH = 7.4): -0.72586507
• Log P: 0.1756163
• 摩尔折射率: 90.2804 cm^3
• 极化性: 30.17255 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: 0.86
• LOG S: -0.38
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4