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

• ChemBase编号: 632007
• 分子式: C18H17FN6O
• 平均质量: 352.3655832
• 单一同位素质量: 352.14478741
• SMILES: n12c(cc(nc1ccn2)c1ccc(cc1)F)N(CCc1nc(on1)C)C
• Canonical SMILES: Fc1ccc(cc1)c1cc(N(CCc2noc(n2)C)C)n2c(n1)ccn2
• InChI: InChI=1S/C18H17FN6O/c1-12-21-16(23-26-12)8-10-24(2)18-11-15(13-3-5-14(19)6-4-13)22-17-7-9-20-25(17)18/h3-7,9,11H,8,10H2,1-2H3
• InChIKey: WHLKHNGDDTYXMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(4-fluorophenyl)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(4-fluorophenyl)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]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): 3.5285594
• LogD (pH = 7.4): 3.5285985
• Log P: 3.528599
• 摩尔折射率: 106.3156 cm^3
• 极化性: 36.053913 Å^3
• 极化表面积: 72.35 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: 0
• Log P: 2.23
• LOG S: -3.67
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5