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

• ChemBase编号: 492783
• 分子式: C18H16ClN3O3
• 平均质量: 357.79094
• 单一同位素质量: 357.08801907
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1oc(c2c(Cl)cccc2)cc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C18H16ClN3O3/c19-13-4-2-1-3-12(13)17-6-5-11(25-17)8-22-9-15-14(20-10-21-15)7-16(22)18(23)24/h1-6,10,16H,7-9H2,(H,20,21)(H,23,24)
• InChIKey: GVVPIGJDTGSLGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6414993
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.112702504
• LogD (pH = 7.4): -0.3280084
• Log P: -0.060364116
• 摩尔折射率: 92.9827 cm^3
• 极化性: 36.951054 Å^3
• 极化表面积: 82.36 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: 5
• 质子供体: 2
• Log P: 2.22
• LOG S: -5.78
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 4