5-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 497429
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1noc(c1)C1CC1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1noc(c1)C1CC1
• InChI: InChI=1S/C14H16N4O3/c19-14(20)12-4-10-11(16-7-15-10)6-18(12)5-9-3-13(21-17-9)8-1-2-8/h3,7-8,12H,1-2,4-6H2,(H,15,16)(H,19,20)
• InChIKey: LEJUMRIXCLOBPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(5-cyclopropylisoxazol-3-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9997926
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2380124
• LogD (pH = 7.4): -2.4579895
• Log P: -1.1602869
• 摩尔折射率: 74.0362 cm^3
• 极化性: 28.03914 Å^3
• 极化表面积: 95.25 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: 6
• 质子供体: 2
• Log P: -0.42
• LOG S: -3.01
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 4