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

• ChemBase编号: 500513
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)CC(C)C)C)n(nc(c1)C)CCOCC
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCN(C(=O)C1C)CC(C)C)C
• InChI: InChI=1S/C18H30N4O3/c1-6-25-10-9-22-16(11-14(4)19-22)18(24)21-8-7-20(12-13(2)3)17(23)15(21)5/h11,13,15H,6-10,12H2,1-5H3
• InChIKey: CVCGXJCQZKCZKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.624031
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.82013327
• LogD (pH = 7.4): 0.820236
• Log P: 0.82023734
• 摩尔折射率: 108.0636 cm^3
• 极化性: 36.80764 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.08
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7