4-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 427572
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1n(C)nc(c1Cl)C
• InChI: InChI=1S/C17H19ClN4O2/c1-11-4-6-13(7-5-11)22-9-8-21(10-14(22)23)17(24)16-15(18)12(2)19-20(16)3/h4-7H,8-10H2,1-3H3
• InChIKey: DWCBLMAJPDQLEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(4-chloro-2,5-dimethylpyrazole-3-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.293375
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4727395
• LogD (pH = 7.4): 1.4727616
• Log P: 1.472762
• 摩尔折射率: 103.657 cm^3
• 极化性: 34.662483 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.83
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2