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

• ChemBase编号: 621823
• 分子式: C18H14ClN3O4
• 平均质量: 371.77446
• 单一同位素质量: 371.06728362
• SMILES: N1(C(=O)c2oc(c3c(Cl)cccc3)cc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C18H14ClN3O4/c19-11-4-2-1-3-10(11)15-5-6-16(26-15)17(23)22-8-13-12(20-9-21-13)7-14(22)18(24)25/h1-6,9,14H,7-8H2,(H,20,21)(H,24,25)
• InChIKey: YKPBQUHOGQKDED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(2-chlorophenyl)furan-2-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[5-(2-chlorophenyl)furan-2-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[5-(2-chlorophenyl)-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: 3.8608692
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2741021
• LogD (pH = 7.4): -0.95582247
• Log P: 0.35619113
• 摩尔折射率: 93.3118 cm^3
• 极化性: 36.47949 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: 1.76
• LOG S: -3.41
• 极化表面积: 99.43 Å^2
• 可自由旋转的化学键: 3