1-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 566802
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(C(n1nccc1)CC)N1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)C1Cc2c(C1)cccc2)n1cccn1
• InChI: InChI=1S/C20H26N4O/c1-2-19(24-9-5-8-21-24)20(25)23-12-10-22(11-13-23)18-14-16-6-3-4-7-17(16)15-18/h3-9,18-19H,2,10-15H2,1H3
• InChIKey: QOHQLSFVNPBJGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-(pyrazol-1-yl)butan-1-one
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[2-(1H-pyrazol-1-yl)butanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.59101856
• LogD (pH = 7.4): 2.2234647
• Log P: 2.570695
• 摩尔折射率: 110.077 cm^3
• 极化性: 38.108814 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.11
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4