1-(3-chlorophenyl)-4-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperazin-2-one

• ChemBase编号: 674603
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CC(=O)N(c2cc(Cl)ccc2)CC1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCN(C(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H23ClN4O2/c1-4-17-13(2)21-24(14(17)3)12-18(25)22-8-9-23(19(26)11-22)16-7-5-6-15(20)10-16/h5-7,10H,4,8-9,11-12H2,1-3H3
• InChIKey: KLUMFNPXEOMTEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]piperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.297726
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0151439
• LogD (pH = 7.4): 2.0172641
• Log P: 2.0172913
• 摩尔折射率: 112.3586 cm^3
• 极化性: 38.483295 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: 3.35
• LOG S: -4.79
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4