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

• ChemBase编号: 403597
• 分子式: C17H15FN6O
• 平均质量: 338.3390032
• 单一同位素质量: 338.12913735
• SMILES: n12c(cc(nc1ccn2)c1c(F)cccc1)N(Cc1nc(on1)C)C
• Canonical SMILES: Cc1onc(n1)CN(c1cc(nc2n1ncc2)c1ccccc1F)C
• InChI: InChI=1S/C17H15FN6O/c1-11-20-15(22-25-11)10-23(2)17-9-14(12-5-3-4-6-13(12)18)21-16-7-8-19-24(16)17/h3-9H,10H2,1-2H3
• InChIKey: PQLWWAMAQWBCCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(2-fluorophenyl)-N-methyl-N-[(5-methyl-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: 0
• LogD (pH = 5.5): 3.337783
• LogD (pH = 7.4): 3.3378181
• Log P: 3.3378186
• 摩尔折射率: 101.6162 cm^3
• 极化性: 34.302055 Å^3
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.8
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 4