1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 475516
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(C(n1nccc1)CC)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)C(=O)c1ccc(cc1)OC)n1cccn1
• InChI: InChI=1S/C19H24N4O3/c1-3-17(23-10-4-9-20-23)19(25)22-13-11-21(12-14-22)18(24)15-5-7-16(26-2)8-6-15/h4-10,17H,3,11-14H2,1-2H3
• InChIKey: DCEFCSCZJFFBIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(pyrazol-1-yl)butan-1-one
• 别名: 1-(4-methoxybenzoyl)-4-[2-(1H-pyrazol-1-yl)butanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3811978
• LogD (pH = 7.4): 1.3813012
• Log P: 1.3813025
• 摩尔折射率: 109.1345 cm^3
• 极化性: 37.314377 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: 1.23
• LOG S: -2.85
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5