N-({5-[(7-hydroxyquinolin-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

• ChemBase编号: 358190
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc3c(nc1)cc(cc3)O)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1cnc2c(c1)ccc(c2)O
• InChI: InChI=1S/C19H21N5O2/c1-13(25)20-10-16-7-17-12-23(4-5-24(17)22-16)11-14-6-15-2-3-18(26)8-19(15)21-9-14/h2-3,6-9,26H,4-5,10-12H2,1H3,(H,20,25)
• InChIKey: HIVXPGDGVXGGSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(7-hydroxyquinolin-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• IUPAC传统名: N-({5-[(7-hydroxyquinolin-3-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• 别名: N-({5-[(7-hydroxyquinolin-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.782516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.75910735
• LogD (pH = 7.4): 0.5482725
• Log P: 0.5920795
• 摩尔折射率: 109.3224 cm^3
• 极化性: 38.751144 Å^3
• 极化表面积: 83.28 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: 5
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.06
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4