N-(2-hydroxyethyl)-3-[5-(quinoxalin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide

• ChemBase编号: 586423
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCN(c1nc3c(nc1)cccc3)C2
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C19H22N6O2/c26-10-7-20-19(27)6-5-14-11-15-13-24(8-9-25(15)23-14)18-12-21-16-3-1-2-4-17(16)22-18/h1-4,11-12,26H,5-10,13H2,(H,20,27)
• InChIKey: WHPDMTQRXBRHEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-[5-(quinoxalin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-[5-(quinoxalin-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• 别名: N-(2-hydroxyethyl)-3-[5-(2-quinoxalinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.914045
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5844442
• LogD (pH = 7.4): 0.5852433
• Log P: 0.5852535
• 摩尔折射率: 112.113 cm^3
• 极化性: 39.339237 Å^3
• 极化表面积: 96.17 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: 5
• 质子供体: 2
• Log P: -1.52
• LOG S: -1.88
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6