5-[2-(2-phenyl-1H-imidazol-1-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 436339
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)Cn1c(ncc1)c1ccccc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C18H17N5O3/c24-16(10-22-7-6-19-17(22)12-4-2-1-3-5-12)23-9-14-13(20-11-21-14)8-15(23)18(25)26/h1-7,11,15H,8-10H2,(H,20,21)(H,25,26)
• InChIKey: OQBITOCUINNIEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-phenyl-1H-imidazol-1-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[2-(2-phenylimidazol-1-yl)acetyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(2-phenyl-1H-imidazol-1-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5154684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3571662
• LogD (pH = 7.4): -2.0036418
• Log P: -1.2328517
• 摩尔折射率: 102.8839 cm^3
• 极化性: 35.87913 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.36
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4