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

• ChemBase编号: 385101
• 分子式: C14H12Cl2FN3O2
• 平均质量: 344.1683832
• 单一同位素质量: 343.02906022
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1c(c(ccc1F)Cl)Cl
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1c(F)ccc(c1Cl)Cl
• InChI: InChI=1S/C14H12Cl2FN3O2/c15-8-1-2-9(17)7(13(8)16)4-20-5-11-10(18-6-19-11)3-12(20)14(21)22/h1-2,6,12H,3-5H2,(H,18,19)(H,21,22)
• InChIKey: JOQWILJQILKPBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.74978536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.953651
• LogD (pH = 7.4): -0.21692984
• Log P: 0.9929343
• 摩尔折射率: 80.5993 cm^3
• 极化性: 30.880268 Å^3
• 极化表面积: 69.22 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: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -4.88
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3