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

• ChemBase编号: 489587
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1nc(sc1)CCC
• Canonical SMILES: CCCc1nc(cs1)C(=O)N1CCc2c(C1C(=O)O)nc[nH]2
• InChI: InChI=1S/C14H16N4O3S/c1-2-3-10-17-9(6-22-10)13(19)18-5-4-8-11(16-7-15-8)12(18)14(20)21/h6-7,12H,2-5H2,1H3,(H,15,16)(H,20,21)
• InChIKey: UMRKLOKWBQNEQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-propyl-1,3-thiazole-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-(2-propyl-1,3-thiazole-4-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1543746
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.38800418
• LogD (pH = 7.4): -1.6376576
• Log P: -0.30660242
• 摩尔折射率: 79.7576 cm^3
• 极化性: 30.104961 Å^3
• 极化表面积: 99.18 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: -0.98
• LOG S: -2.01
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4