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

• ChemBase编号: 506607
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: n12c(nc(cc1NCCc1nc(on1)C1CC1)c1c(F)cccc1)ccn2
• Canonical SMILES: Fc1ccccc1c1cc(NCCc2noc(n2)C2CC2)n2c(n1)ccn2
• InChI: InChI=1S/C19H17FN6O/c20-14-4-2-1-3-13(14)15-11-18(26-17(23-15)8-10-22-26)21-9-7-16-24-19(27-25-16)12-5-6-12/h1-4,8,10-12,21H,5-7,9H2
• InChIKey: YVHQOKROLOWFNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(2-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): 3.597968
• LogD (pH = 7.4): 3.598004
• Log P: 3.5980046
• 摩尔折射率: 109.48 cm^3
• 极化性: 37.177204 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: 2.52
• LOG S: -4.01
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 6