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

• ChemBase编号: 591331
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(C(C(=O)N2CC(=O)N(Cc3cc(cc(c3)C)C)CC2)C)nc(cc1C)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)C(n1nc(cc1C)C)C
• InChI: InChI=1S/C21H28N4O2/c1-14-8-15(2)10-19(9-14)12-23-6-7-24(13-20(23)26)21(27)18(5)25-17(4)11-16(3)22-25/h8-11,18H,6-7,12-13H2,1-5H3
• InChIKey: JGCJZOTVCYIAQO-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-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.414305
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1150234
• LogD (pH = 7.4): 2.1173484
• Log P: 2.1173782
• 摩尔折射率: 117.3229 cm^3
• 极化性: 40.202423 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.34
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4