4-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 737035
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H26N4O3/c1-4-27-12-11-24-18(13-16(3)21-24)20(26)22-9-10-23(19(25)14-22)17-7-5-15(2)6-8-17/h5-8,13H,4,9-12,14H2,1-3H3
• InChIKey: FWCYZSJVWGLNOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.293404
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1784451
• LogD (pH = 7.4): 1.1785483
• Log P: 1.1785498
• 摩尔折射率: 114.6443 cm^3
• 极化性: 38.93095 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.22
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6