1-(4-methoxyphenyl)-3-methyl-4-(5-oxo-2,5-dihydro-1H-pyrazole-3-carbonyl)piperazin-2-one

• ChemBase编号: 771861
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)c2ccc(cc2)OC)C)cc(=O)[nH][nH]1
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C16H18N4O4/c1-10-15(22)20(11-3-5-12(24-2)6-4-11)8-7-19(10)16(23)13-9-14(21)18-17-13/h3-6,9-10H,7-8H2,1-2H3,(H2,17,18,21)
• InChIKey: JIYCOJQQBNPTRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-4-(5-oxo-2,5-dihydro-1H-pyrazole-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-3-methyl-4-(5-oxo-1,2-dihydropyrazole-3-carbonyl)piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-3-methyl-4-[(5-oxo-2,5-dihydro-1H-pyrazol-3-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 4.9054413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1243836
• LogD (pH = 7.4): -1.7260704
• Log P: -0.5228741
• 摩尔折射率: 97.0284 cm^3
• 极化性: 32.55249 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.08
• LOG S: -2.85
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 3