ethyl 2-(1-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-2-yl)acetate

• ChemBase编号: 673523
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: n12c(=O)c(C(=O)N3C(CC(=O)OCC)CCCC3)c[nH]c1cc(n2)C
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C17H22N4O4/c1-3-25-15(22)9-12-6-4-5-7-20(12)16(23)13-10-18-14-8-11(2)19-21(14)17(13)24/h8,10,12,18H,3-7,9H2,1-2H3
• InChIKey: DOUJMTGNKFESIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-2-yl)acetate
• 别名: ethyl {1-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-2-piperidinyl}acetate

理论计算性质

JChem

• Acid pKa: 10.881795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5924187
• LogD (pH = 7.4): 0.5922845
• Log P: 0.5924206
• 摩尔折射率: 91.2222 cm^3
• 极化性: 34.392017 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.01
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5