5-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 341111
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)O)CCC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C20H18N4O4/c25-18-15(7-8-16(21-18)13-5-2-1-3-6-13)19(26)23-9-4-10-24-14(12-23)11-17(22-24)20(27)28/h1-3,5-8,11H,4,9-10,12H2,(H,21,25)(H,27,28)
• InChIKey: GCTGSDXTITYFQU-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,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[(2-oxo-6-phenyl-1,2-dihydropyridin-3-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1652257
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7640319
• LogD (pH = 7.4): -2.905623
• Log P: 0.5466214
• 摩尔折射率: 114.5924 cm^3
• 极化性: 38.07767 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: 1.13
• LOG S: -2.92
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 3