4-(1-ethyl-1H-pyrazole-4-carbonyl)-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one

• ChemBase编号: 328528
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)c2cn(nc2)CC)CC(=O)N(C(C1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)C(=O)c1cnn(c1)CC
• InChI: InChI=1S/C19H24N4O3/c1-5-22-11-14(10-20-22)18(25)21-12-17(24)23(19(2,3)13-21)15-6-8-16(26-4)9-7-15/h6-11H,5,12-13H2,1-4H3
• InChIKey: GXLRPGHQFSQOFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-pyrazole-4-carbonyl)-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one
• IUPAC传统名: 4-(1-ethylpyrazole-4-carbonyl)-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one
• 别名: 4-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-1-(4-methoxyphenyl)-6,6-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.252987
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2002002
• LogD (pH = 7.4): 1.2002128
• Log P: 1.200213
• 摩尔折射率: 109.6108 cm^3
• 极化性: 37.230305 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: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -2.68
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2