2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 672856
• 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)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)Cn1nc(c(c1C)CC)C
• InChI: InChI=1S/C21H28N4O3/c1-5-19-15(2)22-25(16(19)3)14-20(26)23-10-12-24(13-11-23)21(27)17-6-8-18(28-4)9-7-17/h6-9H,5,10-14H2,1-4H3
• InChIKey: CZSNWQFDHSEKDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
• 别名: 1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-(4-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5767897
• LogD (pH = 7.4): 1.5789102
• Log P: 1.5789373
• 摩尔折射率: 119.5 cm^3
• 极化性: 40.755104 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: 2.26
• LOG S: -3.93
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5