1-(4-methoxyphenyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-2-one

• ChemBase编号: 695735
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC(=O)N(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C21H20N4O3/c1-28-18-8-6-17(7-9-18)25-13-12-24(14-20(25)26)21(27)16-4-2-15(3-5-16)19-10-11-22-23-19/h2-11H,12-14H2,1H3,(H,22,23)
• InChIKey: NCCLPQRDQUCSQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0555046
• LogD (pH = 7.4): 2.055651
• Log P: 2.055653
• 摩尔折射率: 105.3534 cm^3
• 极化性: 40.857887 Å^3
• 极化表面积: 78.53 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: 0.87
• LOG S: -2.69
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4