ethyl 2-(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-2-yl)acetate

• ChemBase编号: 639543
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1C(CC(=O)OCC)CCCC1)C
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C18H24N4O3/c1-4-25-17(23)11-14-7-5-6-8-21(14)18(24)15-10-13(3)22-16(19-15)9-12(2)20-22/h9-10,14H,4-8,11H2,1-3H3
• InChIKey: AEVCWFPPQITCHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-2-yl)acetate
• 别名: ethyl {1-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7953895
• LogD (pH = 7.4): 1.7955757
• Log P: 1.7955781
• 摩尔折射率: 104.1285 cm^3
• 极化性: 35.407764 Å^3
• 极化表面积: 76.8 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: 0
• Log P: 1.25
• LOG S: -2.78
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5