5-{9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 510523
• 分子式: C19H16N4O4
• 平均质量: 364.35474
• 单一同位素质量: 364.11715501
• SMILES: c1(C(=O)N2C(c3c([nH]cn3)CC2)C(=O)O)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C19H16N4O4/c24-17-11-3-1-2-10-4-6-22(15(10)11)8-12(17)18(25)23-7-5-13-14(21-9-20-13)16(23)19(26)27/h1-3,8-9,16H,4-7H2,(H,20,21)(H,26,27)
• InChIKey: LONSGYAFGTXJIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-{9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carbonyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0367353
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9235922
• LogD (pH = 7.4): -2.1724854
• Log P: -0.8427042
• 摩尔折射率: 96.5758 cm^3
• 极化性: 35.63348 Å^3
• 极化表面积: 106.6 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: 5
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.42
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 2