2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 651551
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1Cc2n(nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)Cc1ccccc1)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C23H20N4O2/c28-22-14-21(24-20-9-5-4-8-19(20)22)23(29)26-10-11-27-18(15-26)13-17(25-27)12-16-6-2-1-3-7-16/h1-9,13-14H,10-12,15H2,(H,24,28)
• InChIKey: KQNOQWILAQWAOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1H-quinolin-4-one
• 别名: 2-[(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)carbonyl]quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.264803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0834906
• LogD (pH = 7.4): 3.0318453
• Log P: 3.0844853
• 摩尔折射率: 124.6775 cm^3
• 极化性: 41.66783 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.72
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3