1-cyclohexyl-4-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}piperazin-2-one

• ChemBase编号: 403290
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(c(n(nc1C)CCO)C)CN1CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: OCCn1nc(c(c1C)CN1CCN(C(=O)C1)C1CCCCC1)C
• InChI: InChI=1S/C18H30N4O2/c1-14-17(15(2)22(19-14)10-11-23)12-20-8-9-21(18(24)13-20)16-6-4-3-5-7-16/h16,23H,3-13H2,1-2H3
• InChIKey: LCEFADZCSDLOMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-cyclohexyl-4-{[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl}piperazin-2-one
• 别名: 1-cyclohexyl-4-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 15.4002285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11095101
• LogD (pH = 7.4): 0.71255386
• Log P: 0.72947055
• 摩尔折射率: 106.283 cm^3
• 极化性: 36.421726 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.61
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5