ethyl 6-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase编号: 327167
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c12c(cnn1cc(cn2)CN1CC(C1)Oc1cc(ccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1ncc(c2)CN1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C20H22N4O3/c1-3-26-20(25)18-9-22-24-11-15(8-21-19(18)24)10-23-12-17(13-23)27-16-6-4-5-14(2)7-16/h4-9,11,17H,3,10,12-13H2,1-2H3
• InChIKey: ACVLMGCZZDJWLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC传统名: ethyl 6-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate
• 别名: ethyl 6-{[3-(3-methylphenoxy)-1-azetidinyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4705238
• LogD (pH = 7.4): 2.9874983
• Log P: 3.0003674
• 摩尔折射率: 112.3848 cm^3
• 极化性: 38.867756 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.07
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 7