5-(5-methyl-2-phenylfuran-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 728655
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: c1(C(=O)N2C(c3c([nH]cn3)CC2)C(=O)O)c(oc(c1)C)c1ccccc1
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C19H17N3O4/c1-11-9-13(17(26-11)12-5-3-2-4-6-12)18(23)22-8-7-14-15(21-10-20-14)16(22)19(24)25/h2-6,9-10,16H,7-8H2,1H3,(H,20,21)(H,24,25)
• InChIKey: PQNCINHJDVPKQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methyl-2-phenylfuran-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-(5-methyl-2-phenylfuran-3-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-(5-methyl-2-phenyl-3-furoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7021625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25607848
• LogD (pH = 7.4): -1.0001879
• Log P: 0.34106168
• 摩尔折射率: 93.9294 cm^3
• 极化性: 36.31627 Å^3
• 极化表面积: 99.43 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: 0.94
• LOG S: -2.56
• 极化表面积: 99.43 Å^2
• 可自由旋转的化学键: 3