5-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 679003
• 分子式: C19H16N4O4
• 平均质量: 364.35474
• 单一同位素质量: 364.11715501
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)O)CC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)N1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C19H16N4O4/c24-17-14(6-7-15(20-17)12-4-2-1-3-5-12)18(25)22-8-9-23-13(11-22)10-16(21-23)19(26)27/h1-7,10H,8-9,11H2,(H,20,24)(H,26,27)
• InChIKey: JKTCPQVFSLYNGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-[(2-oxo-6-phenyl-1,2-dihydropyridin-3-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1650887
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8240786
• LogD (pH = 7.4): -2.965598
• Log P: 0.48666164
• 摩尔折射率: 109.727 cm^3
• 极化性: 36.245255 Å^3
• 极化表面积: 104.53 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: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.84
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 3