4-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 369590
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)Cn1nc(c(c1C)CC)C
• InChI: InChI=1S/C21H28N4O3/c1-5-19-15(2)22-25(16(19)3)14-21(27)24-11-10-23(20(26)13-24)12-17-6-8-18(28-4)9-7-17/h6-9H,5,10-14H2,1-4H3
• InChIKey: FFYNLKRSACPPAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.414703
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3199426
• LogD (pH = 7.4): 1.3220628
• Log P: 1.32209
• 摩尔折射率: 118.852 cm^3
• 极化性: 40.96665 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: 2.51
• LOG S: -4.15
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6