5-[5-(4-methoxyphenyl)furan-2-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 396483
• 分子式: C19H17N3O5
• 平均质量: 367.35538
• 单一同位素质量: 367.11682066
• SMILES: N1(C(=O)c2oc(cc2)c2ccc(cc2)OC)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C19H17N3O5/c1-26-12-4-2-11(3-5-12)16-6-7-17(27-16)18(23)22-9-14-13(20-10-21-14)8-15(22)19(24)25/h2-7,10,15H,8-9H2,1H3,(H,20,21)(H,24,25)
• InChIKey: YSWLXZRJOLGFOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7791834
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4970313
• LogD (pH = 7.4): -1.7254798
• Log P: -0.4159591
• 摩尔折射率: 94.9702 cm^3
• 极化性: 37.093235 Å^3
• 极化表面积: 108.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.81
• 极化表面积: 108.66 Å^2
• 可自由旋转的化学键: 4