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

• ChemBase编号: 693307
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: C1(N(C(=O)Cn2c(ncc2)CC)CCc2c1nc[nH]2)C(=O)O
• Canonical SMILES: CCc1nccn1CC(=O)N1CCc2c(C1C(=O)O)nc[nH]2
• InChI: InChI=1S/C14H17N5O3/c1-2-10-15-4-6-18(10)7-11(20)19-5-3-9-12(17-8-16-9)13(19)14(21)22/h4,6,8,13H,2-3,5,7H2,1H3,(H,16,17)(H,21,22)
• InChIKey: KXHIYYFDVSGYTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.169406
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3594246
• LogD (pH = 7.4): -2.2903628
• Log P: -2.1045275
• 摩尔折射率: 77.0001 cm^3
• 极化性: 29.30121 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: -1.08
• LOG S: -1.8
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4