5-phenyl-N-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 449597
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)NC(c1nc(no1)C(C)C)C
• Canonical SMILES: CC(c1onc(n1)C(C)C)Nc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C19H20N6O/c1-12(2)18-23-19(26-24-18)13(3)21-17-11-15(14-7-5-4-6-8-14)22-16-9-10-20-25(16)17/h4-13,21H,1-3H3
• InChIKey: NMZJHJLNJAAZJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-N-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 19.875578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.255145
• LogD (pH = 7.4): 4.255183
• Log P: 4.2551837
• 摩尔折射率: 110.8603 cm^3
• 极化性: 38.29814 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: 2.97
• LOG S: -4.28
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5