2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide

• ChemBase编号: 569702
• 分子式: C17H14N6O2
• 平均质量: 334.33206
• 单一同位素质量: 334.11782372
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCc1cnn2c1nccc2
• InChI: InChI=1S/C17H14N6O2/c24-15(19-8-13-10-20-22-7-3-6-18-16(13)22)11-23-17(25)14-5-2-1-4-12(14)9-21-23/h1-7,9-10H,8,11H2,(H,19,24)
• InChIKey: SVBMQPVHBLQDFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(1-oxophthalazin-2-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide
• 别名: 2-(1-oxo-2(1H)-phthalazinyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.363149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.512463
• LogD (pH = 7.4): 0.5124814
• Log P: 0.5124817
• 摩尔折射率: 102.2059 cm^3
• 极化性: 33.41495 Å^3
• 极化表面积: 91.96 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: 5
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.49
• 极化表面积: 94.18 Å^2
• 可自由旋转的化学键: 4