1-(2-chlorophenyl)-5-methyl-4-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]piperazin-2-one

• ChemBase编号: 494572
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: N1(C(=O)CN(C(=O)CCn2nccc2C)C(C1)C)c1c(Cl)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)CCn1nccc1C)c1ccccc1Cl
• InChI: InChI=1S/C18H21ClN4O2/c1-13-7-9-20-23(13)10-8-17(24)21-12-18(25)22(11-14(21)2)16-6-4-3-5-15(16)19/h3-7,9,14H,8,10-12H2,1-2H3
• InChIKey: QGALCUXCHFWHJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.259628
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5811343
• LogD (pH = 7.4): 1.581514
• Log P: 1.5815188
• 摩尔折射率: 107.2431 cm^3
• 极化性: 36.81587 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: 2.37
• LOG S: -3.85
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4