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

• ChemBase编号: 776059
• 分子式: C19H19FN6O
• 平均质量: 366.3921632
• 单一同位素质量: 366.16043748
• SMILES: n12c(nc(cc1NCc1nc(no1)C(C)(C)C)c1ccc(cc1)F)ccn2
• Canonical SMILES: Fc1ccc(cc1)c1cc(NCc2onc(n2)C(C)(C)C)n2c(n1)ccn2
• InChI: InChI=1S/C19H19FN6O/c1-19(2,3)18-24-17(27-25-18)11-21-16-10-14(12-4-6-13(20)7-5-12)23-15-8-9-22-26(15)16/h4-10,21H,11H2,1-3H3
• InChIKey: UXICGOAXWNDIPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-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): 4.467534
• LogD (pH = 7.4): 4.467572
• Log P: 4.4675727
• 摩尔折射率: 111.0838 cm^3
• 极化性: 37.96505 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: 2.9
• LOG S: -4.35
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5