1-butyl-4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}piperazin-2-one

• ChemBase编号: 435371
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CC(=O)N(CC2)CCCC)cc1
• Canonical SMILES: CCCCN1CCN(CC1=O)C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H28N4O2/c1-4-5-10-23-11-12-24(15-20(23)26)21(27)19-8-6-18(7-9-19)14-25-17(3)13-16(2)22-25/h6-9,13H,4-5,10-12,14-15H2,1-3H3
• InChIKey: HYYBLLYZLQTUPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}piperazin-2-one
• IUPAC传统名: 1-butyl-4-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}piperazin-2-one
• 别名: 1-butyl-4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.451544
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0225017
• LogD (pH = 7.4): 2.025235
• Log P: 2.0252697
• 摩尔折射率: 117.7918 cm^3
• 极化性: 40.059822 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.12
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6