5-(4-fluorophenyl)-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 356315
• 分子式: C18H17FN6O2
• 平均质量: 368.3649832
• 单一同位素质量: 368.13970203
• SMILES: n12c(nc(cc1NCc1nc(on1)CCOC)c1ccc(cc1)F)ccn2
• Canonical SMILES: COCCc1onc(n1)CNc1cc(nc2n1ncc2)c1ccc(cc1)F
• InChI: InChI=1S/C18H17FN6O2/c1-26-9-7-18-23-15(24-27-18)11-20-17-10-14(12-2-4-13(19)5-3-12)22-16-6-8-21-25(16)17/h2-6,8,10,20H,7,9,11H2,1H3
• InChIKey: VSOAMZVPYSORCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(4-fluorophenyl)-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(4-fluorophenyl)-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6531987
• LogD (pH = 7.4): 2.653237
• Log P: 2.6532376
• 摩尔折射率: 108.5342 cm^3
• 极化性: 36.849697 Å^3
• 极化表面积: 90.37 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: 1
• Log P: 1.68
• LOG S: -3.32
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 7