5-(2,2-dimethyloxan-4-yl)-2-(thiophen-2-yl)-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 583636
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: n12c(cc(n1)c1sccc1)[nH]c(cc2=O)C1CC(OCC1)(C)C
• Canonical SMILES: O=c1cc([nH]c2n1nc(c2)c1cccs1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C17H19N3O2S/c1-17(2)10-11(5-6-22-17)12-9-16(21)20-15(18-12)8-13(19-20)14-4-3-7-23-14/h3-4,7-9,11,18H,5-6,10H2,1-2H3
• InChIKey: WIAYLYSMABKCRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,2-dimethyloxan-4-yl)-2-(thiophen-2-yl)-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-(2,2-dimethyloxan-4-yl)-2-(thiophen-2-yl)-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 5-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-(2-thienyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.804881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.87995
• LogD (pH = 7.4): 2.879831
• Log P: 2.8799937
• 摩尔折射率: 91.902 cm^3
• 极化性: 35.352203 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.68
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2