4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine

• ChemBase编号: 734794
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(noc1C1CCN(Cc2nn3c(c2)CNCC3)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)C1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H24N6O/c1-2-4-15(5-3-1)19-22-20(27-24-19)16-6-9-25(10-7-16)14-17-12-18-13-21-8-11-26(18)23-17/h1-5,12,16,21H,6-11,13-14H2
• InChIKey: SYMLCUIUFXYJGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine
• IUPAC传统名: 4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine
• 别名: 2-{[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3370904
• LogD (pH = 7.4): 1.6683003
• Log P: 2.2349699
• 摩尔折射率: 126.4025 cm^3
• 极化性: 40.119186 Å^3
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.04
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 4