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

• ChemBase编号: 397499
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: n1(ncc(c1)Cl)CC(=O)N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Clc1cnn(c1)CC(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C18H21ClN4O2/c1-13-5-14(2)7-15(6-13)9-21-3-4-22(11-17(21)24)18(25)12-23-10-16(19)8-20-23/h5-8,10H,3-4,9,11-12H2,1-2H3
• InChIKey: RPTYSOJGAALBNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.414701
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8217149
• LogD (pH = 7.4): 1.821727
• Log P: 1.8217272
• 摩尔折射率: 107.8926 cm^3
• 极化性: 36.769585 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: 2.54
• LOG S: -4.0
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4