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

• ChemBase编号: 590008
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(nc(cc1C)C)CC(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H24N4O3/c1-14-12-15(2)23(20-14)13-18(24)21-8-10-22(11-9-21)19(25)16-4-6-17(26-3)7-5-16/h4-7,12H,8-11,13H2,1-3H3
• InChIKey: DOZGKNKODNLVLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
• 别名: 1-[(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): 0.6184298
• LogD (pH = 7.4): 0.6209155
• Log P: 0.6209473
• 摩尔折射率: 109.8578 cm^3
• 极化性: 37.159355 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: 1.27
• LOG S: -2.88
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4