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

• ChemBase编号: 469694
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1c(onc1CC(C)C)C1CN(Cc2nn3c(c2)CNCC3)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)Cc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C18H28N6O/c1-13(2)8-17-20-18(25-22-17)14-4-3-6-23(11-14)12-15-9-16-10-19-5-7-24(16)21-15/h9,13-14,19H,3-8,10-12H2,1-2H3
• InChIKey: UFGMEVZJLUYTET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine
• IUPAC传统名: 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine
• 别名: 2-{[3-(3-isobutyl-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): -1.8674579
• LogD (pH = 7.4): 1.276379
• Log P: 1.9147098
• 摩尔折射率: 109.2383 cm^3
• 极化性: 37.139084 Å^3
• 极化表面积: 72.01 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: 6
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.04
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 5