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

• ChemBase编号: 657429
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C21H28N4O/c1-15-8-16(2)10-17(9-15)12-25-7-6-24(14-20(25)26)13-19-11-22-23(3)21(19)18-4-5-18/h8-11,18H,4-7,12-14H2,1-3H3
• InChIKey: VOAKAHYACNHJQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• 别名: 4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-(3,5-dimethylbenzyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0918474
• LogD (pH = 7.4): 2.6493096
• Log P: 2.664017
• 摩尔折射率: 116.2734 cm^3
• 极化性: 39.78623 Å^3
• 极化表面积: 41.37 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: 2.5
• LOG S: -3.9
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5