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

• ChemBase编号: 823225
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1nn(c(c1)C)CC
• InChI: InChI=1S/C19H24N4O3/c1-4-23-14(2)11-17(20-23)19(25)22-10-9-21(18(24)13-22)12-15-5-7-16(26-3)8-6-15/h5-8,11H,4,9-10,12-13H2,1-3H3
• InChIKey: ZYHWCUHDYDMEAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.402098
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.154984
• LogD (pH = 7.4): 1.1549876
• Log P: 1.1549877
• 摩尔折射率: 110.1665 cm^3
• 极化性: 37.167828 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.22
• LOG S: -2.92
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5