4-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-1-(2-methoxyphenyl)piperazin-2-one

• ChemBase编号: 691110
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(C(=O)N2CC(=O)N(c3c(OC)cccc3)CC2)c(n(nc1)CC)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)c1cnn(c1C)CC
• InChI: InChI=1S/C18H22N4O3/c1-4-22-13(2)14(11-19-22)18(24)20-9-10-21(17(23)12-20)15-7-5-6-8-16(15)25-3/h5-8,11H,4,9-10,12H2,1-3H3
• InChIKey: FWLWAMSIBOJAOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-1-(2-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-(1-ethyl-5-methylpyrazole-4-carbonyl)-1-(2-methoxyphenyl)piperazin-2-one
• 别名: 4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-1-(2-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.245352
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7025786
• LogD (pH = 7.4): 0.70262206
• Log P: 0.70262265
• 摩尔折射率: 105.7035 cm^3
• 极化性: 35.321556 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.35
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4