5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 379277
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: N1(C(=O)c2cc(no2)CC(C)C)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1Cc2nc[nH]c2CC1C(=O)O)C
• InChI: InChI=1S/C15H18N4O4/c1-8(2)3-9-4-13(23-18-9)14(20)19-6-11-10(16-7-17-11)5-12(19)15(21)22/h4,7-8,12H,3,5-6H2,1-2H3,(H,16,17)(H,21,22)
• InChIKey: QRIOIFFFANCJJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(3-isobutyl-5-isoxazolyl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4146695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1460388
• LogD (pH = 7.4): -2.3697238
• Log P: -1.0690165
• 摩尔折射率: 80.7899 cm^3
• 极化性: 30.150066 Å^3
• 极化表面积: 112.32 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: -1.07
• LOG S: -1.91
• 极化表面积: 112.32 Å^2
• 可自由旋转的化学键: 4