5-{3-[(2-fluorophenyl)formamido]propanoyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 685300
• 分子式: C17H17FN4O4
• 平均质量: 360.3396832
• 单一同位素质量: 360.12338326
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)CCNC(=O)c1c(F)cccc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C17H17FN4O4/c18-11-4-2-1-3-10(11)16(24)19-7-5-13(23)22-8-6-12-14(21-9-20-12)15(22)17(25)26/h1-4,9,15H,5-8H2,(H,19,24)(H,20,21)(H,25,26)
• InChIKey: NHYHTMBOIIAILR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(2-fluorophenyl)formamido]propanoyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-{3-[(2-fluorophenyl)formamido]propanoyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[N-(2-fluorobenzoyl)-beta-alanyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7917118
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4383287
• LogD (pH = 7.4): -2.685971
• Log P: -1.305966
• 摩尔折射率: 88.9719 cm^3
• 极化性: 33.307236 Å^3
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.05
• LOG S: -2.24
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 5