3-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}phenol

• ChemBase编号: 762973
• 分子式: C17H23ClN4O
• 平均质量: 334.84372
• 单一同位素质量: 334.15603906
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(c2cc(O)ccc2)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)c1cccc(c1)O)Cl)C
• InChI: InChI=1S/C17H23ClN4O/c1-3-16-15(17(18)20(2)19-16)12-21-7-9-22(10-8-21)13-5-4-6-14(23)11-13/h4-6,11,23H,3,7-10,12H2,1-2H3
• InChIKey: WCMBQOGNLUVXQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}phenol
• IUPAC传统名: 3-{4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl}phenol
• 别名: 3-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.769496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6584055
• LogD (pH = 7.4): 2.838913
• Log P: 2.9281385
• 摩尔折射率: 106.0579 cm^3
• 极化性: 35.749847 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.66
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4