1-(3-chlorophenyl)-4-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperazin-2-one

• ChemBase编号: 675674
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(=O)N(c2cc(Cl)ccc2)CC1)C)C
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H23ClN4O2/c1-13-17(14(2)22(3)21-13)7-8-18(25)23-9-10-24(19(26)12-23)16-6-4-5-15(20)11-16/h4-6,11H,7-10,12H2,1-3H3
• InChIKey: DLNPDPWZXFYOQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-[3-(trimethylpyrazol-4-yl)propanoyl]piperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.29968
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6611147
• LogD (pH = 7.4): 1.6636031
• Log P: 1.6636349
• 摩尔折射率: 112.5404 cm^3
• 极化性: 38.480133 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: 2.27
• LOG S: -3.87
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4