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

• ChemBase编号: 468174
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(C(C(=O)N2CC(=O)N(Cc3ccc(cc3)OC)CC2)C)nc(cc1C)C
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)C(n1nc(cc1C)C)C
• InChI: InChI=1S/C20H26N4O3/c1-14-11-15(2)24(21-14)16(3)20(26)23-10-9-22(19(25)13-23)12-17-5-7-18(27-4)8-6-17/h5-8,11,16H,9-10,12-13H2,1-4H3
• InChIKey: UVRXKBMXGHKNRG-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-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1-(4-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.414307
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.93050927
• LogD (pH = 7.4): 0.93283445
• Log P: 0.9328642
• 摩尔折射率: 113.7037 cm^3
• 极化性: 39.20609 Å^3
• 极化表面积: 67.67 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: 1.86
• LOG S: -3.49
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5