2-(1H-pyrazol-1-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}butanamide

• ChemBase编号: 527089
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c12n(ncc1CNC(=O)C(n1nccc1)CC)cccn2
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C14H16N6O/c1-2-12(19-7-4-6-17-19)14(21)16-9-11-10-18-20-8-3-5-15-13(11)20/h3-8,10,12H,2,9H2,1H3,(H,16,21)
• InChIKey: YGBVGYSNJWIPCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}butanamide
• IUPAC传统名: 2-(pyrazol-1-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}butanamide
• 别名: N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.567386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79118603
• LogD (pH = 7.4): 0.7913074
• Log P: 0.7913092
• 摩尔折射率: 99.111 cm^3
• 极化性: 29.225517 Å^3
• 极化表面积: 77.11 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: 1
• Log P: -0.1
• LOG S: -2.5
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5