4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 644330
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CC(=O)N(c2c(C)cccc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(C(=O)C1)c1ccccc1C)CC(C)C
• InChI: InChI=1S/C21H28N4O2/c1-5-25-19(13-17(22-25)12-15(2)3)21(27)23-10-11-24(20(26)14-23)18-9-7-6-8-16(18)4/h6-9,13,15H,5,10-12,14H2,1-4H3
• InChIKey: WXJHZWTZIWUGPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.28867
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6575708
• LogD (pH = 7.4): 2.6576478
• Log P: 2.6576488
• 摩尔折射率: 117.3773 cm^3
• 极化性: 40.060654 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.4
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5