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

• ChemBase编号: 848160
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n12c(cc(nc1ccn2)c1ccccc1)N(CCc1nc(on1)C1CC1)C
• Canonical SMILES: CN(c1cc(nc2n1ncc2)c1ccccc1)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C20H20N6O/c1-25(12-10-17-23-20(27-24-17)15-7-8-15)19-13-16(14-5-3-2-4-6-14)22-18-9-11-21-26(18)19/h2-6,9,11,13,15H,7-8,10,12H2,1H3
• InChIKey: GWXXEKOPZBCWOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-5-phenylpyrazolo[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): 4.096786
• LogD (pH = 7.4): 4.096825
• Log P: 4.0968256
• 摩尔折射率: 113.4984 cm^3
• 极化性: 39.333355 Å^3
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.77
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 6