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

• ChemBase编号: 643213
• 分子式: C18H17FN6O
• 平均质量: 352.3655832
• 单一同位素质量: 352.14478741
• SMILES: n12c(nc(cc1NCc1nc(on1)C(C)C)c1ccc(cc1)F)ccn2
• Canonical SMILES: Fc1ccc(cc1)c1cc(NCc2noc(n2)C(C)C)n2c(n1)ccn2
• InChI: InChI=1S/C18H17FN6O/c1-11(2)18-23-15(24-26-18)10-20-17-9-14(12-3-5-13(19)6-4-12)22-16-7-8-21-25(16)17/h3-9,11,20H,10H2,1-2H3
• InChIKey: NJHKEJSXHBSFOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(4-fluorophenyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(4-fluorophenyl)-N-[(5-isopropyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8776197
• LogD (pH = 7.4): 3.8776581
• Log P: 3.8776586
• 摩尔折射率: 106.5828 cm^3
• 极化性: 36.129337 Å^3
• 极化表面积: 81.14 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: 1
• Log P: 2.55
• LOG S: -3.95
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5