4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 758184
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(C(C(=O)N2CC(=O)N(c3cc(OC)ccc3)CC2)C)nc(cc1C)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)C(n1nc(cc1C)C)C
• InChI: InChI=1S/C19H24N4O3/c1-13-10-14(2)23(20-13)15(3)19(25)21-8-9-22(18(24)12-21)16-6-5-7-17(11-16)26-4/h5-7,10-11,15H,8-9,12H2,1-4H3
• InChIKey: AEWTYWMAHHZFOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.295647
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.86399454
• LogD (pH = 7.4): 0.8663198
• Log P: 0.8663495
• 摩尔折射率: 108.8687 cm^3
• 极化性: 37.360355 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 2.05
• LOG S: -3.55
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4