4-[2-(4-chloro-1H-pyrazol-1-yl)acetyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 506621
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: n1(ncc(c1)Cl)CC(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)Cn1ncc(c1)Cl
• InChI: InChI=1S/C17H19ClN4O2/c1-13-2-4-14(5-3-13)9-20-6-7-21(11-16(20)23)17(24)12-22-10-15(18)8-19-22/h2-5,8,10H,6-7,9,11-12H2,1H3
• InChIKey: LABXSLHWLCWKKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-chloro-1H-pyrazol-1-yl)acetyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-(4-chloropyrazol-1-yl)acetyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[(4-chloro-1H-pyrazol-1-yl)acetyl]-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.414703
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3082935
• LogD (pH = 7.4): 1.3083056
• Log P: 1.3083057
• 摩尔折射率: 102.8514 cm^3
• 极化性: 35.010895 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: 2.08
• LOG S: -3.5
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4