1-(3,5-dimethylphenyl)-4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-2-one

• ChemBase编号: 422257
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C)C(C)C
• InChI: InChI=1S/C21H28N4O2/c1-6-25-19(12-18(22-25)14(2)3)21(27)23-7-8-24(20(26)13-23)17-10-15(4)9-16(5)11-17/h9-12,14H,6-8,13H2,1-5H3
• InChIKey: DGJOUOKTMXZPLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.289725
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9824007
• LogD (pH = 7.4): 2.982468
• Log P: 2.9824688
• 摩尔折射率: 117.8434 cm^3
• 极化性: 39.983414 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: 1.7
• LOG S: -3.34
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4