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

• ChemBase编号: 323963
• 分子式: C17H17FN4O4
• 平均质量: 360.3396832
• 单一同位素质量: 360.12338326
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)C(=O)CCNC(=O)c1c(F)cccc1
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1C(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C17H17FN4O4/c18-11-4-2-1-3-10(11)16(24)19-6-5-15(23)22-8-13-12(20-9-21-13)7-14(22)17(25)26/h1-4,9,14H,5-8H2,(H,19,24)(H,20,21)(H,25,26)
• InChIKey: VZVYVLPFADUJLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1100867
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5252357
• LogD (pH = 7.4): -2.6405597
• Log P: -1.4701493
• 摩尔折射率: 88.6557 cm^3
• 极化性: 33.30841 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: -0.19
• LOG S: -2.97
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 5