1-(5-fluoropentyl)-2-oxo-3-[2-(pyridin-2-yl)ethyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 613073
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCCCCF)CCc1ncccc1
• Canonical SMILES: FCCCCCn1c2cc(cnc2n(c1=O)CCc1ccccn1)C(=O)O
• InChI: InChI=1S/C19H21FN4O3/c20-8-3-1-5-10-23-16-12-14(18(25)26)13-22-17(16)24(19(23)27)11-7-15-6-2-4-9-21-15/h2,4,6,9,12-13H,1,3,5,7-8,10-11H2,(H,25,26)
• InChIKey: TWJOGCKSGGEWBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoropentyl)-2-oxo-3-[2-(pyridin-2-yl)ethyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 1-(5-fluoropentyl)-2-oxo-3-[2-(pyridin-2-yl)ethyl]imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 1-(5-fluoropentyl)-2-oxo-3-(2-pyridin-2-ylethyl)-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6584737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5488372
• LogD (pH = 7.4): -0.9561334
• Log P: 1.3020127
• 摩尔折射率: 96.9835 cm^3
• 极化性: 36.554462 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.75
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 8