1-[4-(3-methoxybenzoyl)piperazin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 402449
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N1CCN(C(=O)CCCc2c[nH]nc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H24N4O3/c1-26-17-6-3-5-16(12-17)19(25)23-10-8-22(9-11-23)18(24)7-2-4-15-13-20-21-14-15/h3,5-6,12-14H,2,4,7-11H2,1H3,(H,20,21)
• InChIKey: QYMFCFPTQSHACH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 1-(3-methoxybenzoyl)-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2150981
• LogD (pH = 7.4): 1.2152401
• Log P: 1.215242
• 摩尔折射率: 99.3256 cm^3
• 极化性: 37.31435 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 1.02
• LOG S: -2.67
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6