1-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one

• ChemBase编号: 829272
• 分子式: C19H18N6O3
• 平均质量: 378.38462
• 单一同位素质量: 378.14403847
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(C(=O)CCc1cc(no1)O)CC2
• Canonical SMILES: Oc1noc(c1)CCC(=O)N1CCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H18N6O3/c26-17-10-13(28-23-17)5-6-18(27)24-7-8-25-12(11-24)9-16(22-25)19-20-14-3-1-2-4-15(14)21-19/h1-4,9-10H,5-8,11H2,(H,20,21)(H,23,26)
• InChIKey: JKBBGZISQMDTOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC传统名: 1-[2-(1H-1,3-benzodiazol-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• 别名: 5-{3-[2-(1H-benzimidazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-3-oxopropyl}isoxazol-3-ol

理论计算性质

JChem

• Acid pKa: 5.979033
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5709357
• LogD (pH = 7.4): 0.37647128
• Log P: 1.6242605
• 摩尔折射率: 122.4147 cm^3
• 极化性: 39.447136 Å^3
• 极化表面积: 113.07 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: 2
• Log P: 0.94
• LOG S: -2.75
• 极化表面积: 113.07 Å^2
• 可自由旋转的化学键: 4