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

• ChemBase编号: 485311
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(nn(c1C)CCC(=O)N1CC(=O)N(CC1)c1ccccc1)C)C(=O)C
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H24N4O3/c1-14-20(16(3)25)15(2)24(21-14)10-9-18(26)22-11-12-23(19(27)13-22)17-7-5-4-6-8-17/h4-8H,9-13H2,1-3H3
• InChIKey: XUFSEQCDOGUNII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.013795
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24928771
• LogD (pH = 7.4): 0.24990885
• Log P: 0.24991678
• 摩尔折射率: 113.0138 cm^3
• 极化性: 38.58582 Å^3
• 极化表面积: 75.51 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: 0
• Log P: 1.5
• LOG S: -3.17
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5