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

• ChemBase编号: 712059
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(C(n1nccc1)CC)N1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C)n1cccn1
• InChI: InChI=1S/C19H24N4O2/c1-3-18(23-10-4-9-20-23)19(25)22-13-11-21(12-14-22)17-7-5-16(6-8-17)15(2)24/h4-10,18H,3,11-14H2,1-2H3
• InChIKey: CATGCHJIWPFZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-(pyrazol-1-yl)butan-1-one
• 别名: 1-(4-{4-[2-(1H-pyrazol-1-yl)butanoyl]-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): 1.9064665
• LogD (pH = 7.4): 1.9066701
• Log P: 1.9066726
• 摩尔折射率: 108.6309 cm^3
• 极化性: 36.81864 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: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.11
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5