2-[methyl({[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 648232
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(N2Cc3n(nc(c3)CN(CCO)C)CC2)onc1c1ccccc1
• Canonical SMILES: OCCN(Cc1nn2c(c1)CN(CC2)c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H22N6O2/c1-22(9-10-25)12-15-11-16-13-23(7-8-24(16)20-15)18-19-17(21-26-18)14-5-3-2-4-6-14/h2-6,11,25H,7-10,12-13H2,1H3
• InChIKey: CTLHNKGHKGGBKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.59309
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.73296636
• LogD (pH = 7.4): 2.0733902
• Log P: 2.2090144
• 摩尔折射率: 121.7244 cm^3
• 极化性: 37.482082 Å^3
• 极化表面积: 83.45 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: 6
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.25
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 6