1-(4-methyl-2-phenylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 471518
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(CN(CC1)C)c1ccccc1)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: CN1CCN(C(C1)c1ccccc1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H24N4O/c1-21-10-11-22(17(14-21)16-7-3-2-4-8-16)18(23)9-5-6-15-12-19-20-13-15/h2-4,7-8,12-13,17H,5-6,9-11,14H2,1H3,(H,19,20)
• InChIKey: BRDOEMSQPZSIEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5474528
• LogD (pH = 7.4): 1.9247867
• Log P: 2.0760846
• 摩尔折射率: 92.2035 cm^3
• 极化性: 35.307568 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.22
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5