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

• ChemBase编号: 546520
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1C(Cc2c(nc[nH]2)C1)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1nc(oc1C)c1cccc(c1)C
• InChI: InChI=1S/C19H20N4O3/c1-11-4-3-5-13(6-11)18-22-15(12(2)26-18)8-23-9-16-14(20-10-21-16)7-17(23)19(24)25/h3-6,10,17H,7-9H2,1-2H3,(H,20,21)(H,24,25)
• InChIKey: HOJZRZOIBKINQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-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: 4.3422756
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.48444235
• LogD (pH = 7.4): -0.7217346
• Log P: 0.5506822
• 摩尔折射率: 106.253 cm^3
• 极化性: 37.040863 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: 1.73
• LOG S: -5.31
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 4