1-cyclopentyl-4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one

• ChemBase编号: 605771
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(ncc(c1)CN1CC(=O)N(CC1)C1CCCC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C20H26N4O/c1-16-5-4-8-19(11-16)24-14-17(12-21-24)13-22-9-10-23(20(25)15-22)18-6-2-3-7-18/h4-5,8,11-12,14,18H,2-3,6-7,9-10,13,15H2,1H3
• InChIKey: YVNOTWLWRRCLOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}piperazin-2-one
• 别名: 1-cyclopentyl-4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.436399
• LogD (pH = 7.4): 2.8078957
• Log P: 2.8154523
• 摩尔折射率: 100.148 cm^3
• 极化性: 38.867542 Å^3
• 极化表面积: 41.37 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: 2.69
• LOG S: -3.96
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4