1-[4-(4-acetylphenyl)piperazin-1-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 641827
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(N1CCN(c2ccc(C(=O)C)cc2)CC1)C(Cn1nccc1)C
• Canonical SMILES: CC(C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C)Cn1cccn1
• InChI: InChI=1S/C19H24N4O2/c1-15(14-23-9-3-8-20-23)19(25)22-12-10-21(11-13-22)18-6-4-17(5-7-18)16(2)24/h3-9,15H,10-14H2,1-2H3
• InChIKey: GLNJFRQVMTYPNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-methyl-3-(pyrazol-1-yl)propan-1-one
• 别名: 1-(4-{4-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-1-piperazinyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.563398
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5951492
• LogD (pH = 7.4): 1.5953821
• Log P: 1.5953851
• 摩尔折射率: 108.8869 cm^3
• 极化性: 36.819218 Å^3
• 极化表面积: 58.44 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: 0.97
• LOG S: -2.78
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5