5-{3-[5-(thiophen-2-yl)furan-2-yl]propanoyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 516602
• 分子式: C18H17N3O4S
• 平均质量: 371.41028
• 单一同位素质量: 371.09397704
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)CCc1oc(c2sccc2)cc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)CCc1ccc(o1)c1cccs1
• InChI: InChI=1S/C18H17N3O4S/c22-15(6-4-11-3-5-13(25-11)14-2-1-9-26-14)21-8-7-12-16(20-10-19-12)17(21)18(23)24/h1-3,5,9-10,17H,4,6-8H2,(H,19,20)(H,23,24)
• InChIKey: WUYVVYCYXFZFNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[5-(thiophen-2-yl)furan-2-yl]propanoyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-{3-[5-(thiophen-2-yl)furan-2-yl]propanoyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-{3-[5-(2-thienyl)-2-furyl]propanoyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6919534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.021006111
• LogD (pH = 7.4): -1.2349356
• Log P: 0.10588949
• 摩尔折射率: 94.3535 cm^3
• 极化性: 37.14771 Å^3
• 极化表面积: 99.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.18
• 极化表面积: 99.43 Å^2
• 可自由旋转的化学键: 5