3-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 768651
• 分子式: C21H17N5O2
• 平均质量: 371.39198
• 单一同位素质量: 371.13822481
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1Cc2c(n[nH]c2CC1)c1ccccc1
• Canonical SMILES: O=c1[nH]c2ccccc2nc1C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C21H17N5O2/c27-20-19(22-16-8-4-5-9-17(16)23-20)21(28)26-11-10-15-14(12-26)18(25-24-15)13-6-2-1-3-7-13/h1-9H,10-12H2,(H,23,27)(H,24,25)
• InChIKey: ZTXZONJRDWWPMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-quinoxalin-2-one
• 别名: 3-[(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.998083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6217856
• LogD (pH = 7.4): 2.6217747
• Log P: 2.6218798
• 摩尔折射率: 108.7268 cm^3
• 极化性: 40.373367 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.25
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2