3-(2-ethoxyethyl)-1-[(2-fluorophenyl)methyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 696164
• 分子式: C18H18FN3O4
• 平均质量: 359.3516232
• 单一同位素质量: 359.12813429
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)Cc1c(F)cccc1)CCOCC
• Canonical SMILES: CCOCCn1c2ncc(cc2n(c1=O)Cc1ccccc1F)C(=O)O
• InChI: InChI=1S/C18H18FN3O4/c1-2-26-8-7-21-16-15(9-13(10-20-16)17(23)24)22(18(21)25)11-12-5-3-4-6-14(12)19/h3-6,9-10H,2,7-8,11H2,1H3,(H,23,24)
• InChIKey: QJNUXTCEODVOQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethoxyethyl)-1-[(2-fluorophenyl)methyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 3-(2-ethoxyethyl)-1-[(2-fluorophenyl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 3-(2-ethoxyethyl)-1-(2-fluorobenzyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.718485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66555065
• LogD (pH = 7.4): -0.85126776
• Log P: 2.4467835
• 摩尔折射率: 92.2605 cm^3
• 极化性: 34.46129 Å^3
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.41
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 7