6-{4-[2-(1H-pyrazol-1-yl)butanoyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 737051
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: C(=O)(C(n1nccc1)CC)N1CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)c1ccc(cn1)C#N)n1cccn1
• InChI: InChI=1S/C17H20N6O/c1-2-15(23-7-3-6-20-23)17(24)22-10-8-21(9-11-22)16-5-4-14(12-18)13-19-16/h3-7,13,15H,2,8-11H2,1H3
• InChIKey: YMAXPDQLCLZVDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[2-(1H-pyrazol-1-yl)butanoyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[2-(pyrazol-1-yl)butanoyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 6-{4-[2-(1H-pyrazol-1-yl)butanoyl]-1-piperazinyl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5813624
• LogD (pH = 7.4): 1.5818995
• Log P: 1.5819064
• 摩尔折射率: 102.1063 cm^3
• 极化性: 34.030155 Å^3
• 极化表面积: 78.05 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: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.85
• 极化表面积: 78.05 Å^2
• 可自由旋转的化学键: 4