5-[4-hydroxy-1-(4-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 716605
• 分子式: C19H17N5O5
• 平均质量: 395.36878
• 单一同位素质量: 395.12296867
• SMILES: c1(nn(c(=O)cc1O)c1ccc(cc1)C)C(=O)N1C(c2c([nH]cn2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1nn(c2ccc(cc2)C)c(=O)cc1O
• InChI: InChI=1S/C19H17N5O5/c1-10-2-4-11(5-3-10)24-14(26)8-13(25)16(22-24)18(27)23-7-6-12-15(21-9-20-12)17(23)19(28)29/h2-5,8-9,17,25H,6-7H2,1H3,(H,20,21)(H,28,29)
• InChIKey: XGJWUPPNBYFETK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-hydroxy-1-(4-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[4-hydroxy-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-{[4-hydroxy-1-(4-methylphenyl)-6-oxo-1,6-dihydro-3-pyridazinyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8654284
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.9655092
• LogD (pH = 7.4): -3.9019303
• Log P: -0.41759267
• 摩尔折射率: 101.8536 cm^3
• 极化性: 37.767193 Å^3
• 极化表面积: 139.19 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: 7
• 质子供体: 3
• Log P: -1.23
• LOG S: -2.34
• 极化表面积: 141.41 Å^2
• 可自由旋转的化学键: 3