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

• ChemBase编号: 458812
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: n12c(nc(cc1NCc1cc(no1)c1ccc(cc1)F)C(C)C)cc(n2)C
• Canonical SMILES: Fc1ccc(cc1)c1noc(c1)CNc1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C20H20FN5O/c1-12(2)17-10-19(26-20(23-17)8-13(3)24-26)22-11-16-9-18(25-27-16)14-4-6-15(21)7-5-14/h4-10,12,22H,11H2,1-3H3
• InChIKey: AVFVIYSIJCTHLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{[3-(4-fluorophenyl)-5-isoxazolyl]methyl}-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9057302
• LogD (pH = 7.4): 3.9060967
• Log P: 3.9061015
• 摩尔折射率: 112.5178 cm^3
• 极化性: 38.74747 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.77
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 5