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

• ChemBase编号: 577346
• 分子式: C18H17FN6O
• 平均质量: 352.3655832
• 单一同位素质量: 352.14478741
• SMILES: n12c(nc(cc1NCCc1nc(no1)CC)c1ccc(cc1)F)ccn2
• Canonical SMILES: CCc1noc(n1)CCNc1cc(nc2n1ncc2)c1ccc(cc1)F
• InChI: InChI=1S/C18H17FN6O/c1-2-15-23-18(26-24-15)8-9-20-17-11-14(12-3-5-13(19)6-4-12)22-16-7-10-21-25(16)17/h3-7,10-11,20H,2,8-9H2,1H3
• InChIKey: NIHRNHSIZRLYMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5317376
• LogD (pH = 7.4): 3.531777
• Log P: 3.5317774
• 摩尔折射率: 106.7077 cm^3
• 极化性: 36.053997 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.9
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 6