1-(4-{4-[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}phenyl)ethan-1-one

• ChemBase编号: 557298
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(n(ncc1C)C)CN1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: CC(=O)c1ccc(cc1)N1CCN(CC1)Cc1c(C)cnn1C
• InChI: InChI=1S/C18H24N4O/c1-14-12-19-20(3)18(14)13-21-8-10-22(11-9-21)17-6-4-16(5-7-17)15(2)23/h4-7,12H,8-11,13H2,1-3H3
• InChIKey: UQHURAZSVZTKRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.563435
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0301347
• LogD (pH = 7.4): 2.0201309
• Log P: 2.0718124
• 摩尔折射率: 105.3742 cm^3
• 极化性: 35.13177 Å^3
• 极化表面积: 41.37 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -1.73
• 极化表面积: 41.37 Å^2