4-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazin-2-one

• ChemBase编号: 740802
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C21H28N4O/c1-24-13-19(14-25-12-11-22-20(26)15-25)21(23-24)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12,14-15H2,1H3,(H,22,26)
• InChIKey: FECADBWCQXVWNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}piperazin-2-one
• 别名: 4-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.273688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.477137
• LogD (pH = 7.4): 3.1900375
• Log P: 3.2137594
• 摩尔折射率: 115.2944 cm^3
• 极化性: 41.31928 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.07
• LOG S: -3.12
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4